2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide

C17H20N4O4S — CID 109309331

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H20N4O4S/c1-21(13-7-9-26(23,24)11-13)17-18-8-6-15(20-17)16(22)19-12-4-3-5-14(10-12)25-2/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,19,22)
InChIKeyRRAGGTDZKLFWHV-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.36
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109309331) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109309331
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H20N4O4S/c1-21(13-7-9-26(23,24)11-13)17-18-8-6-15(20-17)16(22)19-12-4-3-5-14(10-12)25-2/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,19,22)
InChIKeyRRAGGTDZKLFWHV-UHFFFAOYSA-N
XLogP1.36
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
N-(3-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331451
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112896117
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide
CID 109123679
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109298075
2-(diethylamino)-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310751

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide (CID 109309331) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is RRAGGTDZKLFWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-21(13-7-9-26(23,24)11-13)17-18-8-6-15(20-17)16(22)19-12-4-3-5-14(10-12)25-2/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,19,22).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).