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

C17H13N5O5 — CID 25142543

IUPAC4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)O)c[nH]c34)cc2N1
InChIInChI=1S/C17H13N5O5/c23-12-6-27-11-2-1-8(3-10(11)22-12)4-19-16(24)15-14-13(20-7-21-15)9(5-18-14)17(25)26/h1-3,5,7,18H,4,6H2,(H,19,24)(H,22,23)(H,25,26)
InChIKeyGNIOJRMCGNBHAH-UHFFFAOYSA-N
MW367.32 g/mol
LogP0.92
Rot. Bonds4

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

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 25142543) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID25142543
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)O)c[nH]c34)cc2N1
InChIInChI=1S/C17H13N5O5/c23-12-6-27-11-2-1-8(3-10(11)22-12)4-19-16(24)15-14-13(20-7-21-15)9(5-18-14)17(25)26/h1-3,5,7,18H,4,6H2,(H,19,24)(H,22,23)(H,25,26)
InChIKeyGNIOJRMCGNBHAH-UHFFFAOYSA-N
XLogP0.92
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
N-ethylbutan-1-amine;4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 159458721
7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802090
7-N-(3-methylbutyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802034
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802114
7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136
7-[3-(hydroxyamino)-3-methylbutanoyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24802572
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine
CID 160641053
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801940
7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801955
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 159717112
7-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801959

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 25142543) is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)O)c[nH]c34)cc2N1.
What is the InChIKey of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is GNIOJRMCGNBHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5/c23-12-6-27-11-2-1-8(3-10(11)22-12)4-19-16(24)15-14-13(20-7-21-15)9(5-18-14)17(25)26/h1-3,5,7,18H,4,6H2,(H,19,24)(H,22,23)(H,25,26).
What are the key properties of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 367.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 25142543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).