[5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate

C14H12N3O5S- — CID 174368425

IUPAC[5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(CS(=O)[O-])nc1
InChIInChI=1S/C14H13N3O5S/c1-22-14(19)10-4-2-3-5-11(10)17-13(18)9-6-15-12(16-7-9)8-23(20)21/h2-7H,8H2,1H3,(H,17,18)(H,20,21)/p-1
InChIKeyCPEAZVANPDECLW-UHFFFAOYSA-M
MW334.33 g/mol
LogP0.89
Rot. Bonds5

About [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate

[5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate (PubChem CID 174368425) has the molecular formula C14H12N3O5S- and a molecular weight of 334.33 g/mol. Its IUPAC name is [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate
PubChem CID174368425
Molecular FormulaC14H12N3O5S-
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name[5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(CS(=O)[O-])nc1
InChIInChI=1S/C14H13N3O5S/c1-22-14(19)10-4-2-3-5-11(10)17-13(18)9-6-15-12(16-7-9)8-23(20)21/h2-7H,8H2,1H3,(H,17,18)(H,20,21)/p-1
InChIKeyCPEAZVANPDECLW-UHFFFAOYSA-M
XLogP0.89
TPSA121.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247207
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
methyl 2-(pyridazine-4-carbonylamino)benzoate
CID 112706538
methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270200
methyl 2-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109252285
methyl 2-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156658
methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
CID 82179452
methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270199
methyl 2-(2H-triazole-4-carbonylamino)benzoate
CID 78969246
methyl 2-[(3-ethoxybenzoyl)amino]benzoate
CID 881681

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate?
The IUPAC name of [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate (CID 174368425) is [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate is COC(=O)c1ccccc1NC(=O)c1cnc(CS(=O)[O-])nc1.
What is the InChIKey of [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate?
The InChIKey is CPEAZVANPDECLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O5S/c1-22-14(19)10-4-2-3-5-11(10)17-13(18)9-6-15-12(16-7-9)8-23(20)21/h2-7H,8H2,1H3,(H,17,18)(H,20,21)/p-1.
What are the key properties of [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate?
[5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate has a molecular weight of 334.33 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 174368425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).