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

C25H19ClN6O4 — CID 156898560

IUPAC2-[[2-(1,3-benzoxazol-2-ylamino)-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(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C25H19ClN6O4/c1-13-20(22(33)30-19-12-14(23(34)35)10-11-27-19)21(15-6-2-3-7-16(15)26)31-24(28-13)32-25-29-17-8-4-5-9-18(17)36-25/h2-12,21H,1H3,(H,34,35)(H,27,30,33)(H2,28,29,31,32)
InChIKeyTXMZNQVSNBLMMB-UHFFFAOYSA-N
MW502.92 g/mol
LogP4.60
Rot. Bonds5

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

2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898560) has the molecular formula C25H19ClN6O4 and a molecular weight of 502.92 g/mol. Its IUPAC name is 2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
PubChem CID156898560
Molecular FormulaC25H19ClN6O4
Molecular Weight502.92 g/mol
Exact Mass502.12
IUPAC Name2-[[2-(1,3-benzoxazol-2-ylamino)-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(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C25H19ClN6O4/c1-13-20(22(33)30-19-12-14(23(34)35)10-11-27-19)21(15-6-2-3-7-16(15)26)31-24(28-13)32-25-29-17-8-4-5-9-18(17)36-25/h2-12,21H,1H3,(H,34,35)(H,27,30,33)(H2,28,29,31,32)
InChIKeyTXMZNQVSNBLMMB-UHFFFAOYSA-N
XLogP4.60
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.92
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898560) is 2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-(1,3-benzoxazol-2-ylamino)-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(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The InChIKey is TXMZNQVSNBLMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O4/c1-13-20(22(33)30-19-12-14(23(34)35)10-11-27-19)21(15-6-2-3-7-16(15)26)31-24(28-13)32-25-29-17-8-4-5-9-18(17)36-25/h2-12,21H,1H3,(H,34,35)(H,27,30,33)(H2,28,29,31,32).
What are the key properties of 2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 502.92 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 156898560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).