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

C18H22N4O4S — CID 109310101

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCCN(c1nccc(C(=O)Nc2ccc(OC)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c1-3-22(14-9-11-27(24,25)12-14)18-19-10-8-16(21-18)17(23)20-13-4-6-15(26-2)7-5-13/h4-8,10,14H,3,9,11-12H2,1-2H3,(H,20,23)
InChIKeyLXVWDRXZNOBRQH-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.75
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109310101) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109310101
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCCN(c1nccc(C(=O)Nc2ccc(OC)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c1-3-22(14-9-11-27(24,25)12-14)18-19-10-8-16(21-18)17(23)20-13-4-6-15(26-2)7-5-13/h4-8,10,14H,3,9,11-12H2,1-2H3,(H,20,23)
InChIKeyLXVWDRXZNOBRQH-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109310104
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109310142
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897694
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide
CID 109123679
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112897673
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide (CID 109310101) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide is CCN(c1nccc(C(=O)Nc2ccc(OC)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is LXVWDRXZNOBRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-22(14-9-11-27(24,25)12-14)18-19-10-8-16(21-18)17(23)20-13-4-6-15(26-2)7-5-13/h4-8,10,14H,3,9,11-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 1.75, 6 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)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109310101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).