2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid

C21H18N4O4 — CID 155534669

IUPAC2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid
SMILESNc1cc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)ccc1C(=O)O
InChIInChI=1S/C21H18N4O4/c22-16-10-13(6-7-14(16)21(28)29)20(27)25-9-8-17-15(11-25)19(26)24-18(23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11,22H2,(H,28,29)(H,23,24,26)
InChIKeyDOORXLPCOWHXNS-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.92
Rot. Bonds3

About 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid

2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid (PubChem CID 155534669) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid
PubChem CID155534669
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid
SMILESNc1cc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)ccc1C(=O)O
InChIInChI=1S/C21H18N4O4/c22-16-10-13(6-7-14(16)21(28)29)20(27)25-9-8-17-15(11-25)19(26)24-18(23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11,22H2,(H,28,29)(H,23,24,26)
InChIKeyDOORXLPCOWHXNS-UHFFFAOYSA-N
XLogP1.92
TPSA129.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Benzyl N-{[4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)phenyl]methyl}carbamate
CID 135566971
3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
CID 78323068
3-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 5765355
(3E)-3-[(2,4-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 9508611
4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid
CID 135681222
2-[(4-methyl-6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid
CID 698347
3-[(4-Cyanophenyl)methylidene]-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6043980
4-[4-Oxo-6-(3-phenyl-propa-1,2-dienyl)-4h-quinazolin-3-ylmethyl]-benzoic acid
CID 22482219
2-[4-[(2-Butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459634
2-[4-[(2-Butyl-7-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459780
4''-(2-Butyl-4-oxo-4H-quinazolin-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 44459821
9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 2394026

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid?
The IUPAC name of 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid (CID 155534669) is 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid?
The canonical SMILES for 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid is Nc1cc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid?
The InChIKey is DOORXLPCOWHXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c22-16-10-13(6-7-14(16)21(28)29)20(27)25-9-8-17-15(11-25)19(26)24-18(23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11,22H2,(H,28,29)(H,23,24,26).
What are the key properties of 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid?
2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid has a molecular weight of 390.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid is sourced from PubChem (CID 155534669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).