2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide

C18H21FN4O3S — CID 109331910

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCCN(c1nc(C)cc(C(=O)Nc2cccc(F)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21FN4O3S/c1-3-23(15-7-8-27(25,26)11-15)18-20-12(2)9-16(22-18)17(24)21-14-6-4-5-13(19)10-14/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,21,24)
InChIKeyVDSLBDBMUVGOAM-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.19
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109331910) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109331910
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCCN(c1nc(C)cc(C(=O)Nc2cccc(F)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21FN4O3S/c1-3-23(15-7-8-27(25,26)11-15)18-20-12(2)9-16(22-18)17(24)21-14-6-4-5-13(19)10-14/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,21,24)
InChIKeyVDSLBDBMUVGOAM-UHFFFAOYSA-N
XLogP2.19
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
N-(3-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331451
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331459
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109215799
N-(3-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridazine-3-carboxamide
CID 109123676
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261795
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide
CID 109123679
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112923113

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109331910) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide is CCN(c1nc(C)cc(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)-6-methylpyrimidine-4-carboxamide?
The InChIKey is VDSLBDBMUVGOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-3-23(15-7-8-27(25,26)11-15)18-20-12(2)9-16(22-18)17(24)21-14-6-4-5-13(19)10-14/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,21,24).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.19, 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)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).