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

C17H18F2N4O3S — CID 109331502

IUPAC2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(Nc2c(F)cccc2F)n1
InChIInChI=1S/C17H18F2N4O3S/c1-10-8-14(16(24)23(2)11-6-7-27(25,26)9-11)21-17(20-10)22-15-12(18)4-3-5-13(15)19/h3-5,8,11H,6-7,9H2,1-2H3,(H,20,21,22)
InChIKeyFWGVDFGOUKORSX-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.07
Rot. Bonds4

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

2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide (PubChem CID 109331502) has the molecular formula C17H18F2N4O3S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
PubChem CID109331502
Molecular FormulaC17H18F2N4O3S
Molecular Weight396.42 g/mol
Exact Mass396.11
IUPAC Name2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(Nc2c(F)cccc2F)n1
InChIInChI=1S/C17H18F2N4O3S/c1-10-8-14(16(24)23(2)11-6-7-27(25,26)9-11)21-17(20-10)22-15-12(18)4-3-5-13(15)19/h3-5,8,11H,6-7,9H2,1-2H3,(H,20,21,22)
InChIKeyFWGVDFGOUKORSX-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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-2-(2-methylanilino)pyrimidine-4-carboxamide
CID 109331475
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331482
2-(2,6-difluoroanilino)-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109325183
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109372579
N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
CID 110411925
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
N-(1,1-dioxothiolan-3-yl)-5-(2-fluoroanilino)-N-methylpyridine-2-carboxamide
CID 109193246
2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331479
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109309366

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide (CID 109331502) is 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(Nc2c(F)cccc2F)n1.
What is the InChIKey of 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is FWGVDFGOUKORSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S/c1-10-8-14(16(24)23(2)11-6-7-27(25,26)9-11)21-17(20-10)22-15-12(18)4-3-5-13(15)19/h3-5,8,11H,6-7,9H2,1-2H3,(H,20,21,22).
What are the key properties of 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide?
2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-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 2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).