2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide

C18H22N4O3S — CID 109331382

IUPAC2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C)cc(Nc2nc(C)cc(C(=O)NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C18H22N4O3S/c1-11-6-12(2)8-15(7-11)21-18-19-13(3)9-16(22-18)17(23)20-14-4-5-26(24,25)10-14/h6-9,14H,4-5,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyOCCZNNWUIPAZMK-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.06
Rot. Bonds4

About 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide

2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109331382) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109331382
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C)cc(Nc2nc(C)cc(C(=O)NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C18H22N4O3S/c1-11-6-12(2)8-15(7-11)21-18-19-13(3)9-16(22-18)17(23)20-14-4-5-26(24,25)10-14/h6-9,14H,4-5,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyOCCZNNWUIPAZMK-UHFFFAOYSA-N
XLogP2.06
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309228
2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331363
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331384
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362
6-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methylphenyl)pyridine-2,6-dicarboxamide
CID 109098727
2-anilino-N-cyclopentyl-6-methylpyrimidine-4-carboxamide
CID 109322174
N-cyclopropyl-6-methyl-2-(3,4,5-trimethoxyanilino)pyrimidine-4-carboxamide
CID 109320007
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331482
N-cyclopropyl-2-(4-ethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109319937
2-(3,5-dimethylanilino)-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109333213

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide (CID 109331382) is 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C)cc(Nc2nc(C)cc(C(=O)NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is OCCZNNWUIPAZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-6-12(2)8-15(7-11)21-18-19-13(3)9-16(22-18)17(23)20-14-4-5-26(24,25)10-14/h6-9,14H,4-5,10H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).