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

C17H14N6O5 — CID 91363917

IUPAC2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
SMILESNc1cn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc2n1
InChIInChI=1S/C17H14N6O5/c18-13-6-23-11(16(26)27)4-10(21-17(23)22-13)15(25)19-5-8-1-2-12-9(3-8)20-14(24)7-28-12/h1-4,6H,5,7,18H2,(H,19,25)(H,20,24)(H,26,27)
InChIKeyQYOYNZVHZJWSNJ-UHFFFAOYSA-N
MW382.34 g/mol
LogP0.27
Rot. Bonds4

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

2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid (PubChem CID 91363917) has the molecular formula C17H14N6O5 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
PubChem CID91363917
Molecular FormulaC17H14N6O5
Molecular Weight382.34 g/mol
Exact Mass382.10
IUPAC Name2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
SMILESNc1cn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc2n1
InChIInChI=1S/C17H14N6O5/c18-13-6-23-11(16(26)27)4-10(21-17(23)22-13)15(25)19-5-8-1-2-12-9(3-8)20-14(24)7-28-12/h1-4,6H,5,7,18H2,(H,19,25)(H,20,24)(H,26,27)
InChIKeyQYOYNZVHZJWSNJ-UHFFFAOYSA-N
XLogP0.27
TPSA160.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123341
3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91177965
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
2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 143345136
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
7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143680102
4-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyridine-3-carboxamide
CID 59802783
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
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
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
3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
CID 59462172

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid (CID 91363917) is 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid is Nc1cn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc2n1.
What is the InChIKey of 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid?
The InChIKey is QYOYNZVHZJWSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5/c18-13-6-23-11(16(26)27)4-10(21-17(23)22-13)15(25)19-5-8-1-2-12-9(3-8)20-14(24)7-28-12/h1-4,6H,5,7,18H2,(H,19,25)(H,20,24)(H,26,27).
What are the key properties of 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid?
2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid has a molecular weight of 382.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91363917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).