6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

C17H20N4O3S — CID 109351835

IUPAC6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESCc1cccc(Nc2cc(C(=O)NC3CCS(=O)(=O)C3)ncn2)c1C
InChIInChI=1S/C17H20N4O3S/c1-11-4-3-5-14(12(11)2)21-16-8-15(18-10-19-16)17(22)20-13-6-7-25(23,24)9-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeyIHFATZGWFXVNRW-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.75
Rot. Bonds4

About 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 109351835) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
PubChem CID109351835
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESCc1cccc(Nc2cc(C(=O)NC3CCS(=O)(=O)C3)ncn2)c1C
InChIInChI=1S/C17H20N4O3S/c1-11-4-3-5-14(12(11)2)21-16-8-15(18-10-19-16)17(22)20-13-6-7-25(23,24)9-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeyIHFATZGWFXVNRW-UHFFFAOYSA-N
XLogP1.75
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109351844
2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331384
6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351869
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338681
6-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351812
N-cyclopropyl-6-(2,6-dimethylanilino)pyrimidine-4-carboxamide
CID 109339316
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288
6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109372466
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351765

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (CID 109351835) is 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is Cc1cccc(Nc2cc(C(=O)NC3CCS(=O)(=O)C3)ncn2)c1C.
What is the InChIKey of 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is IHFATZGWFXVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-4-3-5-14(12(11)2)21-16-8-15(18-10-19-16)17(22)20-13-6-7-25(23,24)9-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,20,22)(H,18,19,21).
What are the key properties of 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109351835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).