N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide

C18H22N4O3S — CID 109309308

IUPACN-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C18H22N4O3S/c1-12-4-5-13(2)16(10-12)20-17(23)15-6-8-19-18(21-15)22(3)14-7-9-26(24,25)11-14/h4-6,8,10,14H,7,9,11H2,1-3H3,(H,20,23)
InChIKeyYDHCZQWKPODCLJ-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.97
Rot. Bonds4

About N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide

N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (PubChem CID 109309308) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
PubChem CID109309308
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C18H22N4O3S/c1-12-4-5-13(2)16(10-12)20-17(23)15-6-8-19-18(21-15)22(3)14-7-9-26(24,25)11-14/h4-6,8,10,14H,7,9,11H2,1-3H3,(H,20,23)
InChIKeyYDHCZQWKPODCLJ-UHFFFAOYSA-N
XLogP1.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109298075
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304598
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309344
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352655
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296932
2-N-(2,5-dimethylphenyl)-6-N-(1,1-dioxothiolan-3-yl)pyridine-2,6-dicarboxamide
CID 109098733
N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109306050
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
CID 109372398
N-(4-chloro-2-methylphenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109215100

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (CID 109309308) is N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is Cc1ccc(C)c(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The InChIKey is YDHCZQWKPODCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-4-5-13(2)16(10-12)20-17(23)15-6-8-19-18(21-15)22(3)14-7-9-26(24,25)11-14/h4-6,8,10,14H,7,9,11H2,1-3H3,(H,20,23).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109309308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).