4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

C26H22N6O7 — CID 91047593

IUPAC4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)n3cc(O)nc3n2)ccc1C(=O)O
InChIInChI=1S/C26H22N6O7/c1-13-6-14(2-4-16(13)25(37)38)9-27-23(35)18-8-19(32-11-21(33)31-26(32)30-18)24(36)28-10-15-3-5-20-17(7-15)29-22(34)12-39-20/h2-8,11,33H,9-10,12H2,1H3,(H,27,35)(H,28,36)(H,29,34)(H,37,38)
InChIKeyRAALMVXXLHTCLI-UHFFFAOYSA-N
MW530.50 g/mol
LogP1.63
Rot. Bonds7

About 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 91047593) has the molecular formula C26H22N6O7 and a molecular weight of 530.50 g/mol. Its IUPAC name is 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID91047593
Molecular FormulaC26H22N6O7
Molecular Weight530.50 g/mol
Exact Mass530.15
IUPAC Name4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)n3cc(O)nc3n2)ccc1C(=O)O
InChIInChI=1S/C26H22N6O7/c1-13-6-14(2-4-16(13)25(37)38)9-27-23(35)18-8-19(32-11-21(33)31-26(32)30-18)24(36)28-10-15-3-5-20-17(7-15)29-22(34)12-39-20/h2-8,11,33H,9-10,12H2,1H3,(H,27,35)(H,28,36)(H,29,34)(H,37,38)
InChIKeyRAALMVXXLHTCLI-UHFFFAOYSA-N
XLogP1.63
TPSA184.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid with MolForge

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Related Compounds

2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 91095120
2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91363917
4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 161317331
7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872582
7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462964
(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91433023
3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91177965
7-N-[(3-acetyl-4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462813
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91322133
7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460762
1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70321755

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 91047593) is 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)n3cc(O)nc3n2)ccc1C(=O)O.
What is the InChIKey of 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is RAALMVXXLHTCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O7/c1-13-6-14(2-4-16(13)25(37)38)9-27-23(35)18-8-19(32-11-21(33)31-26(32)30-18)24(36)28-10-15-3-5-20-17(7-15)29-22(34)12-39-20/h2-8,11,33H,9-10,12H2,1H3,(H,27,35)(H,28,36)(H,29,34)(H,37,38).
What are the key properties of 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 530.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 91047593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).