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2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

C25H18Cl2N6O4 — CID 155801531

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
SMILESCC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(Cl)c3o2)N1
InChIInChI=1S/C25H18Cl2N6O4/c1-12-19(22(34)31-18-11-13(23(35)36)9-10-28-18)20(14-5-2-3-6-15(14)26)32-24(29-12)33-25-30-17-8-4-7-16(27)21(17)37-25/h2-11,20H,1H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33)
InChIKeyRIGRKXWRTJJICV-UHFFFAOYSA-N
MW537.36 g/mol
LogP5.25
Rot. Bonds5

About 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 155801531) has the molecular formula C25H18Cl2N6O4 and a molecular weight of 537.36 g/mol. Its IUPAC name is 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
PubChem CID155801531
Molecular FormulaC25H18Cl2N6O4
Molecular Weight537.36 g/mol
Exact Mass536.08
IUPAC Name2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
SMILESCC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(Cl)c3o2)N1
InChIInChI=1S/C25H18Cl2N6O4/c1-12-19(22(34)31-18-11-13(23(35)36)9-10-28-18)20(14-5-2-3-6-15(14)26)32-24(29-12)33-25-30-17-8-4-7-16(27)21(17)37-25/h2-11,20H,1H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33)
InChIKeyRIGRKXWRTJJICV-UHFFFAOYSA-N
XLogP5.25
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.36
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 155801531) is 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(Cl)c3o2)N1.
What is the InChIKey of 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The InChIKey is RIGRKXWRTJJICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O4/c1-12-19(22(34)31-18-11-13(23(35)36)9-10-28-18)20(14-5-2-3-6-15(14)26)32-24(29-12)33-25-30-17-8-4-7-16(27)21(17)37-25/h2-11,20H,1H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33).
What are the key properties of 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 537.36 g/mol, XLogP of 5.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155801531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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