N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide

C21H20N8O2 — CID 156880875

IUPACN-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide
SMILESCNC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1NC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H20N8O2/c1-11-6-19(27-12(2)26-11)29-18-8-16(14(9-23-18)21(31)22-3)28-20(30)13-4-5-15-17(7-13)25-10-24-15/h4-10H,1-3H3,(H,22,31)(H,24,25)(H2,23,26,27,28,29,30)
InChIKeyFYBHKJXBSFTGKZ-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.72
Rot. Bonds5

About N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide

N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide (PubChem CID 156880875) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide
PubChem CID156880875
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC NameN-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide
SMILESCNC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1NC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H20N8O2/c1-11-6-19(27-12(2)26-11)29-18-8-16(14(9-23-18)21(31)22-3)28-20(30)13-4-5-15-17(7-13)25-10-24-15/h4-10H,1-3H3,(H,22,31)(H,24,25)(H2,23,26,27,28,29,30)
InChIKeyFYBHKJXBSFTGKZ-UHFFFAOYSA-N
XLogP2.72
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-methylpyridine-3-carboxamide
CID 175861594
N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-2-(2-trimethylsilylethoxymethyl)indazole-6-carboxamide
CID 156880932
6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[[2-methoxy-3-(2-methoxyethoxymethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
CID 156880829
4-(3H-benzimidazole-5-carbonylamino)-3-methylbenzoic acid
CID 24702726
N-(5-fluoro-2-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 43397751
N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686736
N-(5-chloropyrazin-2-yl)-3H-benzimidazole-5-carboxamide
CID 107595732
N-[2-(methylaminomethyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 43600970
N-(2,5-dibromophenyl)-3H-benzimidazole-5-carboxamide
CID 61261029
N-(2,3-dichlorophenyl)-3H-benzimidazole-5-carboxamide
CID 18847542
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 17421337
N-(2,4-dimethoxy-3-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 110792971

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide (CID 156880875) is N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide is CNC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1NC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is FYBHKJXBSFTGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-11-6-19(27-12(2)26-11)29-18-8-16(14(9-23-18)21(31)22-3)28-20(30)13-4-5-15-17(7-13)25-10-24-15/h4-10H,1-3H3,(H,22,31)(H,24,25)(H2,23,26,27,28,29,30).
What are the key properties of N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide?
N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-5-(methylcarbamoyl)-4-pyridinyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 156880875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).