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

C45H40ClN13O5 — CID 158740520

IUPACN-[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
SMILESCCc1ccc2c(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/C21H19N5O.C19H16N6O2.C5H4N2O2.ClH/c1-3-15-7-8-19-18(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;/h4-13H,3H2,1-2H3,(H,24,25,27);1-9,11,26H,10,20H2,(H,23,24,27);1-3H,(H,8,9);1H
InChIKeyOTUJXEFRNCMQFW-UHFFFAOYSA-N
MW878.35 g/mol
LogP6.68
Rot. Bonds9

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;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;pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 158740520) has the molecular formula C45H40ClN13O5 and a molecular weight of 878.35 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;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;pyrimidine-5-carboxylic acid;hydrochloride
PubChem CID158740520
Molecular FormulaC45H40ClN13O5
Molecular Weight878.35 g/mol
Exact Mass877.30
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;pyrimidine-5-carboxylic acid;hydrochloride
SMILESCCc1ccc2c(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/C21H19N5O.C19H16N6O2.C5H4N2O2.ClH/c1-3-15-7-8-19-18(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;/h4-13H,3H2,1-2H3,(H,24,25,27);1-9,11,26H,10,20H2,(H,23,24,27);1-3H,(H,8,9);1H
InChIKeyOTUJXEFRNCMQFW-UHFFFAOYSA-N
XLogP6.68
TPSA254.73 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.35
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide
CID 9895663
3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide
CID 18332666
3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-phenylpiperazine-1-carboxamide
CID 18354393
1-Cyclohexyl-2-[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515513
1-Cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515593
1-N-cyclohexyl-4-methylbenzene-1,2-diamine;1-cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 91582852
hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate
CID 123429191
tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
CID 126737492
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide
CID 126737493
N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide
CID 126738054
N-[4-(hydroxymethyl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 145767064
N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid
CID 157173485

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;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;pyrimidine-5-carboxylic acid;hydrochloride (CID 158740520) 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;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;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;pyrimidine-5-carboxylic acid;hydrochloride is 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;pyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is OTUJXEFRNCMQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O.C19H16N6O2.C5H4N2O2.ClH/c1-3-15-7-8-19-18(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;/h4-13H,3H2,1-2H3,(H,24,25,27);1-9,11,26H,10,20H2,(H,23,24,27);1-3H,(H,8,9);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;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;pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 878.35 g/mol, XLogP of 6.68, 9 rotatable bonds, 5 hydrogen bond donors, and 15 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;pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 158740520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).