N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide

C18H22N4O3S — CID 109372398

IUPACN-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cc(NC3CCS(=O)(=O)C3)nc(C)n2)c1
InChIInChI=1S/C18H22N4O3S/c1-11-4-5-12(2)15(8-11)22-18(23)16-9-17(20-13(3)19-16)21-14-6-7-26(24,25)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyUASZKLQQECZFEJ-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.25
Rot. Bonds4

About N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide

N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide (PubChem CID 109372398) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
PubChem CID109372398
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cc(NC3CCS(=O)(=O)C3)nc(C)n2)c1
InChIInChI=1S/C18H22N4O3S/c1-11-4-5-12(2)15(8-11)22-18(23)16-9-17(20-13(3)19-16)21-14-6-7-26(24,25)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyUASZKLQQECZFEJ-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
2-N-(2,5-dimethylphenyl)-6-N-(1,1-dioxothiolan-3-yl)pyridine-2,6-dicarboxamide
CID 109098733
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260870
N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351765
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369864
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371826
N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026478
[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367326
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide (CID 109372398) is N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide is Cc1ccc(C)c(NC(=O)c2cc(NC3CCS(=O)(=O)C3)nc(C)n2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide?
The InChIKey is UASZKLQQECZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-4-5-12(2)15(8-11)22-18(23)16-9-17(20-13(3)19-16)21-14-6-7-26(24,25)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide?
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).