N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide

C18H22N4O4S — CID 109310142

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
SMILESCCN(C(=O)c1ccnc(Nc2ccc(OC)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c1-3-22(14-9-11-27(24,25)12-14)17(23)16-8-10-19-18(21-16)20-13-4-6-15(26-2)7-5-13/h4-8,10,14H,3,9,11-12H2,1-2H3,(H,19,20,21)
InChIKeyDOCATDSJCHYNKC-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.88
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide (PubChem CID 109310142) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
PubChem CID109310142
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
SMILESCCN(C(=O)c1ccnc(Nc2ccc(OC)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c1-3-22(14-9-11-27(24,25)12-14)17(23)16-8-10-19-18(21-16)20-13-4-6-15(26-2)7-5-13/h4-8,10,14H,3,9,11-12H2,1-2H3,(H,19,20,21)
InChIKeyDOCATDSJCHYNKC-UHFFFAOYSA-N
XLogP1.88
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109310146
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304471
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109309366
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109309381
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide
CID 109261733
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079803
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213573

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide (CID 109310142) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide is CCN(C(=O)c1ccnc(Nc2ccc(OC)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide?
The InChIKey is DOCATDSJCHYNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-22(14-9-11-27(24,25)12-14)17(23)16-8-10-19-18(21-16)20-13-4-6-15(26-2)7-5-13/h4-8,10,14H,3,9,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109310142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).