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

C17H19FN4O3S — CID 109310102

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
SMILESCCN(c1nccc(C(=O)Nc2cccc(F)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19FN4O3S/c1-2-22(14-7-9-26(24,25)11-14)17-19-8-6-15(21-17)16(23)20-13-5-3-4-12(18)10-13/h3-6,8,10,14H,2,7,9,11H2,1H3,(H,20,23)
InChIKeyAWFYLHOBCOCBBQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.88
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109310102) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
PubChem CID109310102
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
SMILESCCN(c1nccc(C(=O)Nc2cccc(F)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19FN4O3S/c1-2-22(14-7-9-26(24,25)11-14)17-19-8-6-15(21-17)16(23)20-13-5-3-4-12(18)10-13/h3-6,8,10,14H,2,7,9,11H2,1H3,(H,20,23)
InChIKeyAWFYLHOBCOCBBQ-UHFFFAOYSA-N
XLogP1.88
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109331910
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109215799
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109310104
N-(3-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridazine-3-carboxamide
CID 109123676
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
N-(2,6-difluorophenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109215827
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261795
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109215813
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide (CID 109310102) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide is CCN(c1nccc(C(=O)Nc2cccc(F)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is AWFYLHOBCOCBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c1-2-22(14-7-9-26(24,25)11-14)17-19-8-6-15(21-17)16(23)20-13-5-3-4-12(18)10-13/h3-6,8,10,14H,2,7,9,11H2,1H3,(H,20,23).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109310102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).