2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide

C26H22ClN7O3 — CID 156898683

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCNC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
InChIInChI=1S/C26H22ClN7O3/c1-14-21(24(36)32-20-13-15(11-12-29-20)23(35)28-2)22(16-7-3-4-8-17(16)27)33-25(30-14)34-26-31-18-9-5-6-10-19(18)37-26/h3-13,22H,1-2H3,(H,28,35)(H,29,32,36)(H2,30,31,33,34)
InChIKeyOWMVALVNZGJXHY-UHFFFAOYSA-N
MW515.96 g/mol
LogP4.26
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898683) has the molecular formula C26H22ClN7O3 and a molecular weight of 515.96 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898683
Molecular FormulaC26H22ClN7O3
Molecular Weight515.96 g/mol
Exact Mass515.15
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCNC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
InChIInChI=1S/C26H22ClN7O3/c1-14-21(24(36)32-20-13-15(11-12-29-20)23(35)28-2)22(16-7-3-4-8-17(16)27)33-25(30-14)34-26-31-18-9-5-6-10-19(18)37-26/h3-13,22H,1-2H3,(H,28,35)(H,29,32,36)(H2,30,31,33,34)
InChIKeyOWMVALVNZGJXHY-UHFFFAOYSA-N
XLogP4.26
TPSA133.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.96
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Ontazolast
CID 71458
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CID 11224927
(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11294094
4-{[2-({4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}amino)-1,3-benzoxazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11752517
4-[(2-{[4-chloro-3-(morpholin-4-ylmethyl)phenyl]amino}-1,3-benzoxazol-5-yl)oxy]-N-methylpyridine-2-carboxamide
CID 17755311
2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid
CID 156600278
[2-(3-Chloro-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2-piperidin-2-yl-ethyl)-amine
CID 10067786
N-(4-chloro-3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)butanamide
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N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxyacetamide
CID 1157606
N-(2-cyclohexyl-1-pyridin-2-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 6916044
N-[(1R)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine
CID 9862559
2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
CID 10002821

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide (CID 156898683) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide is CNC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is OWMVALVNZGJXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O3/c1-14-21(24(36)32-20-13-15(11-12-29-20)23(35)28-2)22(16-7-3-4-8-17(16)27)33-25(30-14)34-26-31-18-9-5-6-10-19(18)37-26/h3-13,22H,1-2H3,(H,28,35)(H,29,32,36)(H2,30,31,33,34).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 515.96 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).