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

C18H22N4O3S — CID 109331384

IUPAC2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(Nc2cccc(C)c2C)n1
InChIInChI=1S/C18H22N4O3S/c1-11-5-4-6-15(13(11)3)21-18-19-12(2)9-16(22-18)17(23)20-14-7-8-26(24,25)10-14/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeySIPPOCRTOZMLCA-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.06
Rot. Bonds4

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

2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109331384) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109331384
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(Nc2cccc(C)c2C)n1
InChIInChI=1S/C18H22N4O3S/c1-11-5-4-6-15(13(11)3)21-18-19-12(2)9-16(22-18)17(23)20-14-7-8-26(24,25)10-14/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeySIPPOCRTOZMLCA-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)-6-methylpyrimidine-4-carboxamide
CID 109331382
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835
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
6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362
N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-2-(2-methylanilino)pyrimidine-4-carboxamide
CID 109331475
2-N-(2,5-dimethylphenyl)-6-N-(1,1-dioxothiolan-3-yl)pyridine-2,6-dicarboxamide
CID 109098733
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327474
N-cyclopropyl-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109319930

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide (CID 109331384) is 2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(Nc2cccc(C)c2C)n1.
What is the InChIKey of 2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is SIPPOCRTOZMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-5-4-6-15(13(11)3)21-18-19-12(2)9-16(22-18)17(23)20-14-7-8-26(24,25)10-14/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of 2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
2-(2,3-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-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).