N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide

C17H20N4O3S — CID 109260872

IUPACN-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cnc(NC3CCS(=O)(=O)C3)nc2)c1
InChIInChI=1S/C17H20N4O3S/c1-11-5-12(2)7-15(6-11)20-16(22)13-8-18-17(19-9-13)21-14-3-4-25(23,24)10-14/h5-9,14H,3-4,10H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeySCDGZUCREOQSAM-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.94
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide

N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 109260872) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID109260872
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cnc(NC3CCS(=O)(=O)C3)nc2)c1
InChIInChI=1S/C17H20N4O3S/c1-11-5-12(2)7-15(6-11)20-16(22)13-8-18-17(19-9-13)21-14-3-4-25(23,24)10-14/h5-9,14H,3-4,10H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeySCDGZUCREOQSAM-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237272
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260870
2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109260918
N-(2-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260888
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260898
2-(3,5-dimethylanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266834
N-(4-acetamidophenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159319
N-(3-chloro-4-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159297
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-methylphenyl)pyridine-3,5-dicarboxamide
CID 109106500
6-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 109159281
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260020

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide (CID 109260872) is N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide is Cc1cc(C)cc(NC(=O)c2cnc(NC3CCS(=O)(=O)C3)nc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is SCDGZUCREOQSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-5-12(2)7-15(6-11)20-16(22)13-8-18-17(19-9-13)21-14-3-4-25(23,24)10-14/h5-9,14H,3-4,10H2,1-2H3,(H,20,22)(H,18,19,21).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109260872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).