6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide

C17H18F2N4O3S — CID 109372579

IUPAC6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)cc2F)cc(C(=O)N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18F2N4O3S/c1-10-20-15(17(24)23(2)12-5-6-27(25,26)9-12)8-16(21-10)22-14-4-3-11(18)7-13(14)19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,20,21,22)
InChIKeySIVKDLNJBBOMGI-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.07
Rot. Bonds4

About 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide

6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide (PubChem CID 109372579) has the molecular formula C17H18F2N4O3S and a molecular weight of 396.42 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
PubChem CID109372579
Molecular FormulaC17H18F2N4O3S
Molecular Weight396.42 g/mol
Exact Mass396.11
IUPAC Name6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)cc2F)cc(C(=O)N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18F2N4O3S/c1-10-20-15(17(24)23(2)12-5-6-27(25,26)9-12)8-16(21-10)22-14-4-3-11(18)7-13(14)19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,20,21,22)
InChIKeySIVKDLNJBBOMGI-UHFFFAOYSA-N
XLogP2.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940
6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109361591
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331502
N-(1,1-dioxothiolan-3-yl)-5-(2-fluoroanilino)-N-methylpyridine-2-carboxamide
CID 109193246
N-(1,1-dioxothiolan-3-yl)-2-(2-fluoroanilino)-N-methylpyridine-4-carboxamide
CID 109173425
6-(2,4-difluoroanilino)-N-(2-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849855
6-(2,4-difluoroanilino)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371993
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
CID 112896147
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide (CID 109372579) is 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc(F)cc2F)cc(C(=O)N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide?
The InChIKey is SIVKDLNJBBOMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S/c1-10-20-15(17(24)23(2)12-5-6-27(25,26)9-12)8-16(21-10)22-14-4-3-11(18)7-13(14)19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,20,21,22).
What are the key properties of 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide?
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).