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

C9H11N3O4S — CID 136666411

IUPACN-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3O4S/c13-8-3-7(10-5-11-8)9(14)12-6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,12,14)(H,10,11,13)
InChIKeyZRVLZULVPUYXIC-UHFFFAOYSA-N
MW257.27 g/mol
LogP-1.31
Rot. Bonds2

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

N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136666411) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136666411
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3O4S/c13-8-3-7(10-5-11-8)9(14)12-6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,12,14)(H,10,11,13)
InChIKeyZRVLZULVPUYXIC-UHFFFAOYSA-N
XLogP-1.31
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136666411) is N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cc(=O)[nH]cn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is ZRVLZULVPUYXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c13-8-3-7(10-5-11-8)9(14)12-6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,12,14)(H,10,11,13).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 257.27 g/mol, XLogP of -1.31, 2 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)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136666411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).