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;prop-2-enoyl chloride

C47H37ClN12O7 — CID 161435127

IUPACN-[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;prop-2-enoyl chloride
SMILESC=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
InChIInChI=1S/C22H18N6O3.C22H16N6O3.C3H3ClO/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;1-2-3(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);2H,1H2
InChIKeyVYNSSLHKGKPHDC-UHFFFAOYSA-N
MW917.34 g/mol
LogP6.63
Rot. Bonds13

About 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;prop-2-enoyl chloride

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;prop-2-enoyl chloride (PubChem CID 161435127) has the molecular formula C47H37ClN12O7 and a molecular weight of 917.34 g/mol. Its IUPAC name is 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;prop-2-enoyl chloride.

Molecular Properties

Compound NameN-[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;prop-2-enoyl chloride
PubChem CID161435127
Molecular FormulaC47H37ClN12O7
Molecular Weight917.34 g/mol
Exact Mass916.26
IUPAC NameN-[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;prop-2-enoyl chloride
SMILESC=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
InChIInChI=1S/C22H18N6O3.C22H16N6O3.C3H3ClO/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;1-2-3(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);2H,1H2
InChIKeyVYNSSLHKGKPHDC-UHFFFAOYSA-N
XLogP6.63
TPSA257.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.34
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

N-[5-formyl-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;piperidine
CID 162017257
N-((3-pyridyl)methyl)benzimidazole, 4-NO2-PhCOOH, 3,5-di(NO2)-PhCOOH
CID 139179341
1-Cyclohexyl-2-[3-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515499
1-Cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515502
1-Cyclohexyl-2-[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515513
1-Cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515572
1-Cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515593
1-Cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid
CID 71216220
4-[[3-(Benzimidazol-1-yl)benzoyl]amino]-2-imidazol-1-ylbenzoic acid
CID 86297164
1-Cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 91271098
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
4-[[3-(Benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid
CID 117638326

Frequently Asked Questions

What is the IUPAC name of 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;prop-2-enoyl chloride?
The IUPAC name of 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;prop-2-enoyl chloride (CID 161435127) is 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;prop-2-enoyl chloride.
What is the SMILES notation for 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;prop-2-enoyl chloride?
The canonical SMILES for 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;prop-2-enoyl chloride is 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.
What is the InChIKey of 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;prop-2-enoyl chloride?
The InChIKey is VYNSSLHKGKPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3.C22H16N6O3.C3H3ClO/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;1-2-3(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);2H,1H2.
What are the key properties of 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;prop-2-enoyl chloride?
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;prop-2-enoyl chloride has a molecular weight of 917.34 g/mol, XLogP of 6.63, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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;prop-2-enoyl chloride is sourced from PubChem (CID 161435127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).