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

C16H11KN4O5 — CID 59462186

IUPACpotassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.[K+]
InChIInChI=1S/C16H12N4O5.K/c1-25-16(24)9-5-3-2-4-8(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);/q;+1/p-1
InChIKeyWLNHUWUPVJCVGC-UHFFFAOYSA-M
MW378.39 g/mol
LogP-2.64
Rot. Bonds4

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

potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (PubChem CID 59462186) has the molecular formula C16H11KN4O5 and a molecular weight of 378.39 g/mol. Its IUPAC name is potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namepotassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
PubChem CID59462186
Molecular FormulaC16H11KN4O5
Molecular Weight378.39 g/mol
Exact Mass378.04
IUPAC Namepotassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.[K+]
InChIInChI=1S/C16H12N4O5.K/c1-25-16(24)9-5-3-2-4-8(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);/q;+1/p-1
InChIKeyWLNHUWUPVJCVGC-UHFFFAOYSA-M
XLogP-2.64
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate with MolForge

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Related Compounds

7-[(3-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid
CID 59461546
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]benzoate
CID 110861617
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate
CID 59802574
methyl 2-[(2-quinazolin-4-ylbenzoyl)amino]benzoate
CID 23738654
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
methyl 2-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]benzoate
CID 108798636
methyl 2-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 108785394
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
methyl 2-[[6-(2-methoxyethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109342870
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654

Frequently Asked Questions

What is the IUPAC name of potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (CID 59462186) is potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is COC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)[O-])ncnc12.[K+].
What is the InChIKey of potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is WLNHUWUPVJCVGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4O5.K/c1-25-16(24)9-5-3-2-4-8(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);/q;+1/p-1.
What are the key properties of potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 378.39 g/mol, XLogP of -2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 59462186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).