7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid

C16H12N4O5 — CID 59461649

IUPAC7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)Nc2c[nH]c3c(C(=O)O)ncnc23)cc1
InChIInChI=1S/C16H12N4O5/c1-25-16(24)9-4-2-8(3-5-9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23/h2-7,17H,1H3,(H,20,21)(H,22,23)
InChIKeyQZLSSVBHZUELIX-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.70
Rot. Bonds4

About 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid

7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid (PubChem CID 59461649) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid
PubChem CID59461649
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)Nc2c[nH]c3c(C(=O)O)ncnc23)cc1
InChIInChI=1S/C16H12N4O5/c1-25-16(24)9-4-2-8(3-5-9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23/h2-7,17H,1H3,(H,20,21)(H,22,23)
InChIKeyQZLSSVBHZUELIX-UHFFFAOYSA-N
XLogP1.70
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid (CID 59461649) is 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid is COC(=O)c1ccc(C(=O)Nc2c[nH]c3c(C(=O)O)ncnc23)cc1.
What is the InChIKey of 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid?
The InChIKey is QZLSSVBHZUELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5/c1-25-16(24)9-4-2-8(3-5-9)14(21)20-10-6-17-12-11(10)18-7-19-13(12)15(22)23/h2-7,17H,1H3,(H,20,21)(H,22,23).
What are the key properties of 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid?
7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 59461649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).