N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride

C93H81Cl2N25O12 — CID 158919432

IUPACN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1.CCc1ccc2c(c1)nc(NC(=O)c1cncnc1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1.O=C(O)c1cncnc1
InChIInChI=1S/C22H18N6O3.C22H16N6O3.C21H19N5O.C19H16N6O2.C5H4N2O2.C3H3ClO.CH4.ClH/c2*1-2-20(30)25-16-4-3-5-17(9-16)28-19-7-6-14(12-29)8-18(19)26-22(28)27-21(31)15-10-23-13-24-11-15;1-3-15-7-8-19-18(10-15)24-21(25-20(27)16-11-22-13-23-12-16)26(19)17-6-4-5-14(2)9-17;20-14-2-1-3-15(7-14)25-17-5-4-12(10-26)6-16(17)23-19(25)24-18(27)13-8-21-11-22-9-13;8-5(9)4-1-6-3-7-2-4;1-2-3(4)5;;/h2-11,13,29H,1,12H2,(H,25,30)(H,26,27,31);2-13H,1H2,(H,25,30)(H,26,27,31);4-13H,3H2,1-2H3,(H,24,25,27);1-9,11,26H,10,20H2,(H,23,24,27);1-3H,(H,8,9);2H,1H2;1H4;1H
InChIKeySQDPGGILQRSWBV-UHFFFAOYSA-N
MW1811.74 g/mol
LogP13.94
Rot. Bonds22

About N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride

N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 158919432) has the molecular formula C93H81Cl2N25O12 and a molecular weight of 1811.74 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride
PubChem CID158919432
Molecular FormulaC93H81Cl2N25O12
Molecular Weight1811.74 g/mol
Exact Mass1809.59
IUPAC NameN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1.CCc1ccc2c(c1)nc(NC(=O)c1cncnc1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1.O=C(O)c1cncnc1
InChIInChI=1S/C22H18N6O3.C22H16N6O3.C21H19N5O.C19H16N6O2.C5H4N2O2.C3H3ClO.CH4.ClH/c2*1-2-20(30)25-16-4-3-5-17(9-16)28-19-7-6-14(12-29)8-18(19)26-22(28)27-21(31)15-10-23-13-24-11-15;1-3-15-7-8-19-18(10-15)24-21(25-20(27)16-11-22-13-23-12-16)26(19)17-6-4-5-14(2)9-17;20-14-2-1-3-15(7-14)25-17-5-4-12(10-26)6-16(17)23-19(25)24-18(27)13-8-21-11-22-9-13;8-5(9)4-1-6-3-7-2-4;1-2-3(4)5;;/h2-11,13,29H,1,12H2,(H,25,30)(H,26,27,31);2-13H,1H2,(H,25,30)(H,26,27,31);4-13H,3H2,1-2H3,(H,24,25,27);1-9,11,26H,10,20H2,(H,23,24,27);1-3H,(H,8,9);2H,1H2;1H4;1H
InChIKeySQDPGGILQRSWBV-UHFFFAOYSA-N
XLogP13.94
TPSA512.70 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001811.74
LogP ≤ 513.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-1-methylimidazo[4,5-c]pyridine;ethyl 4-[ethyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzoate;ethyl 4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzoate;[4-[ethyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]methanol
CID 157306228
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;methane;1,2-oxazole-5-carboxylic acid;prop-2-enoyl chloride;hydrochloride
CID 157530284
2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoic acid;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-cyclopropylbenzamide;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-(2-methoxyethyl)benzamide;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-pyridin-2-ylbenzamide;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-pyridin-4-ylbenzamide
CID 157947853
N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;prop-2-enoyl chloride
CID 158112252
methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid
CID 158112594
benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 158211663
lithium;N-(2-aminophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzamide;benzene-1,2-diamine;(E)-3-(dimethylamino)-1-imidazo[1,2-a]pyridin-3-ylprop-2-en-1-one;N-hydroxy-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzamide;imidazo[1,2-a]pyridine;1-imidazo[1,2-a]pyridin-3-ylethanone;4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;methyl 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzoate;hydroxide
CID 158212134
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;pyrimidine-5-carboxylic acid;hydrochloride
CID 158740520
tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid
CID 158899026
Sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide
CID 158945237
N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride
CID 159394126
3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]pyrimidin-4-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxylic acid;N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide;1-methylpiperazine
CID 159696656

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride?
The IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride (CID 158919432) is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride?
The canonical SMILES for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride is C.C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1.CCc1ccc2c(c1)nc(NC(=O)c1cncnc1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1.O=C(O)c1cncnc1.
What is the InChIKey of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is SQDPGGILQRSWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3.C22H16N6O3.C21H19N5O.C19H16N6O2.C5H4N2O2.C3H3ClO.CH4.ClH/c2*1-2-20(30)25-16-4-3-5-17(9-16)28-19-7-6-14(12-29)8-18(19)26-22(28)27-21(31)15-10-23-13-24-11-15;1-3-15-7-8-19-18(10-15)24-21(25-20(27)16-11-22-13-23-12-16)26(19)17-6-4-5-14(2)9-17;20-14-2-1-3-15(7-14)25-17-5-4-12(10-26)6-16(17)23-19(25)24-18(27)13-8-21-11-22-9-13;8-5(9)4-1-6-3-7-2-4;1-2-3(4)5;;/h2-11,13,29H,1,12H2,(H,25,30)(H,26,27,31);2-13H,1H2,(H,25,30)(H,26,27,31);4-13H,3H2,1-2H3,(H,24,25,27);1-9,11,26H,10,20H2,(H,23,24,27);1-3H,(H,8,9);2H,1H2;1H4;1H.
What are the key properties of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride?
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 1811.74 g/mol, XLogP of 13.94, 22 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 158919432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).