2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide

C18H22N4O3S — CID 109309149

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c(C)c1
InChIInChI=1S/C18H22N4O3S/c1-11-8-12(2)16(13(3)9-11)22-17(23)15-4-6-19-18(21-15)20-14-5-7-26(24,25)10-14/h4,6,8-9,14H,5,7,10H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeySHNNOUFYZITBRF-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.25
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide

2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide (PubChem CID 109309149) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
PubChem CID109309149
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c(C)c1
InChIInChI=1S/C18H22N4O3S/c1-11-8-12(2)16(13(3)9-11)22-17(23)15-4-6-19-18(21-15)20-14-5-7-26(24,25)10-14/h4,6,8-9,14H,5,7,10H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeySHNNOUFYZITBRF-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-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309164
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112896000
N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309152
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309228
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
2-(cyclopentylamino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109297937
N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109301260
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
2-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 47255120
2-(2-methoxyethylamino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109299699

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide (CID 109309149) is 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide is Cc1cc(C)c(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c(C)c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide?
The InChIKey is SHNNOUFYZITBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-8-12(2)16(13(3)9-11)22-17(23)15-4-6-19-18(21-15)20-14-5-7-26(24,25)10-14/h4,6,8-9,14H,5,7,10H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-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 2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).