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

C27H23ClN6O4 — CID 166811415

IUPAC2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
SMILESCCc1cccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4cc(C(=O)O)ccn4)=C(C)N3)oc12
InChIInChI=1S/C27H23ClN6O4/c1-3-15-7-6-10-19-23(15)38-27(31-19)34-26-30-14(2)21(22(33-26)17-8-4-5-9-18(17)28)24(35)32-20-13-16(25(36)37)11-12-29-20/h4-13,22H,3H2,1-2H3,(H,36,37)(H,29,32,35)(H2,30,31,33,34)
InChIKeyNKIURGLWNNEVIL-UHFFFAOYSA-N
MW530.97 g/mol
LogP5.16
Rot. Bonds6

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

2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 166811415) has the molecular formula C27H23ClN6O4 and a molecular weight of 530.97 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
PubChem CID166811415
Molecular FormulaC27H23ClN6O4
Molecular Weight530.97 g/mol
Exact Mass530.15
IUPAC Name2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
SMILESCCc1cccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4cc(C(=O)O)ccn4)=C(C)N3)oc12
InChIInChI=1S/C27H23ClN6O4/c1-3-15-7-6-10-19-23(15)38-27(31-19)34-26-30-14(2)21(22(33-26)17-8-4-5-9-18(17)28)24(35)32-20-13-16(25(36)37)11-12-29-20/h4-13,22H,3H2,1-2H3,(H,36,37)(H,29,32,35)(H2,30,31,33,34)
InChIKeyNKIURGLWNNEVIL-UHFFFAOYSA-N
XLogP5.16
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 156898575
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-[4-[hydroxy-(methylidene-λ4-sulfanylidene)methyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 166811599
2-[[4-(2-chloro-3-fluorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156899037
methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate
CID 156898902
methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate
CID 156898789
4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-(hydroxymethyl)-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 156898673
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-piperazin-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898567
4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 166811616
methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate
CID 156899054
2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898600
N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide
CID 168759153
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4973038

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 166811415) is 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is CCc1cccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4cc(C(=O)O)ccn4)=C(C)N3)oc12.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The InChIKey is NKIURGLWNNEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O4/c1-3-15-7-6-10-19-23(15)38-27(31-19)34-26-30-14(2)21(22(33-26)17-8-4-5-9-18(17)28)24(35)32-20-13-16(25(36)37)11-12-29-20/h4-13,22H,3H2,1-2H3,(H,36,37)(H,29,32,35)(H2,30,31,33,34).
What are the key properties of 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 530.97 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-2-[(7-ethyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 166811415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).