N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide

C15H15N3O4S — CID 110332099

IUPACN-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(-c2ccccc2)nc(=O)[nH]1
InChIInChI=1S/C15H15N3O4S/c19-14(16-11-6-7-23(21,22)9-11)13-8-12(17-15(20)18-13)10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2,(H,16,19)(H,17,18,20)
InChIKeyCWPITICIHMPXMV-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.35
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide (PubChem CID 110332099) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
PubChem CID110332099
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(-c2ccccc2)nc(=O)[nH]1
InChIInChI=1S/C15H15N3O4S/c19-14(16-11-6-7-23(21,22)9-11)13-8-12(17-15(20)18-13)10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2,(H,16,19)(H,17,18,20)
InChIKeyCWPITICIHMPXMV-UHFFFAOYSA-N
XLogP0.35
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide
CID 110332453
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
CID 127319581
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indole-2-carboxamide
CID 110852734
N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 167287158
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135855466
N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxamide
CID 27711100
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-N-cyclopentyl-2-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934370
2-N-cyclopentyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934436

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide (CID 110332099) is N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cc(-c2ccccc2)nc(=O)[nH]1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The InChIKey is CWPITICIHMPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c19-14(16-11-6-7-23(21,22)9-11)13-8-12(17-15(20)18-13)10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2,(H,16,19)(H,17,18,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide has a molecular weight of 333.37 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110332099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).