methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate

C21H18N6O3S — CID 18685915

IUPACmethyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CSc1ncccn1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C21H18N6O3S/c1-30-20(29)17(12-31-21-23-7-2-8-24-21)27-19(28)14-3-4-15-16(11-14)26-18(25-15)13-5-9-22-10-6-13/h2-11,17H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyGVOMOBQSYDDDPD-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.48
Rot. Bonds7

About methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate

methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate (PubChem CID 18685915) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate
PubChem CID18685915
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Namemethyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CSc1ncccn1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C21H18N6O3S/c1-30-20(29)17(12-31-21-23-7-2-8-24-21)27-19(28)14-3-4-15-16(11-14)26-18(25-15)13-5-9-22-10-6-13/h2-11,17H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyGVOMOBQSYDDDPD-UHFFFAOYSA-N
XLogP2.48
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 18685918
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880041
N-[1-(2-fluoroethylamino)-1-oxo-3-phenylsulfanylpropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685925
2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 18685870
methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 159311933
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685984
N-[1-amino-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685953
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685998
3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid
CID 19827878
N-[1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate?
The IUPAC name of methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate (CID 18685915) is methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate is COC(=O)C(CSc1ncccn1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1.
What is the InChIKey of methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate?
The InChIKey is GVOMOBQSYDDDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-30-20(29)17(12-31-21-23-7-2-8-24-21)27-19(28)14-3-4-15-16(11-14)26-18(25-15)13-5-9-22-10-6-13/h2-11,17H,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate?
methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate has a molecular weight of 434.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate is sourced from PubChem (CID 18685915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).