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

C17H20N4O3S — CID 109309142

IUPACN-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c1C
InChIInChI=1S/C17H20N4O3S/c1-11-4-3-5-14(12(11)2)20-16(22)15-6-8-18-17(21-15)19-13-7-9-25(23,24)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeyBUEXEMWRSBMVMV-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.94
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 109309142) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID109309142
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c1C
InChIInChI=1S/C17H20N4O3S/c1-11-4-3-5-14(12(11)2)20-16(22)15-6-8-18-17(21-15)19-13-7-9-25(23,24)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeyBUEXEMWRSBMVMV-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-(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-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309164
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
2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331384
N-(2,3-dimethylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300782
N-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109303964
N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109215809
2-(4-bromoanilino)-N-(2,3-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315471

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (CID 109309142) is N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is Cc1cccc(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is BUEXEMWRSBMVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-4-3-5-14(12(11)2)20-16(22)15-6-8-18-17(21-15)19-13-7-9-25(23,24)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,20,22)(H,18,19,21).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-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-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109309142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).