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

C17H20N4O3S — CID 109309228

IUPAC2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H20N4O3S/c1-11-7-12(2)9-14(8-11)20-17-18-5-3-15(21-17)16(22)19-13-4-6-25(23,24)10-13/h3,5,7-9,13H,4,6,10H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyHAXPTTXKPFPLGE-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.75
Rot. Bonds4

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

2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 109309228) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
PubChem CID109309228
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H20N4O3S/c1-11-7-12(2)9-14(8-11)20-17-18-5-3-15(21-17)16(22)19-13-4-6-25(23,24)10-13/h3,5,7-9,13H,4,6,10H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyHAXPTTXKPFPLGE-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

2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331382
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109309271
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109310205
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307464
6-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methylphenyl)pyridine-2,6-dicarboxamide
CID 109098727
N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309164
2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)pyridine-2,4-dicarboxamide
CID 109088353
2-(3,5-dimethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314095
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308551
6-N-(1,1-dioxothiolan-3-yl)-2-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109098728

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (CID 109309228) is 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is Cc1cc(C)cc(Nc2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is HAXPTTXKPFPLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-7-12(2)9-14(8-11)20-17-18-5-3-15(21-17)16(22)19-13-4-6-25(23,24)10-13/h3,5,7-9,13H,4,6,10H2,1-2H3,(H,19,22)(H,18,20,21).
What are the key properties of 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
2-(3,5-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 2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).