N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide

C17H20N4O3S — CID 109309366

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
SMILESCc1ccc(Nc2nccc(C(=O)N(C)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C17H20N4O3S/c1-12-3-5-13(6-4-12)19-17-18-9-7-15(20-17)16(22)21(2)14-8-10-25(23,24)11-14/h3-7,9,14H,8,10-11H2,1-2H3,(H,18,19,20)
InChIKeyUQNXFVYOQUPEIN-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.79
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109309366) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
PubChem CID109309366
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
SMILESCc1ccc(Nc2nccc(C(=O)N(C)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C17H20N4O3S/c1-12-3-5-13(6-4-12)19-17-18-9-7-15(20-17)16(22)21(2)14-8-10-25(23,24)11-14/h3-7,9,14H,8,10-11H2,1-2H3,(H,18,19,20)
InChIKeyUQNXFVYOQUPEIN-UHFFFAOYSA-N
XLogP1.79
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109309381
2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109309388
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109310142
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331482
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300733
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304471
N-methyl-2-(4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313994
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
4-(cyclopentylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109204215
N-(1,1-dioxothiolan-3-yl)-5-(ethylamino)-N-methylpyridine-2-carboxamide
CID 104640345

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide (CID 109309366) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide is Cc1ccc(Nc2nccc(C(=O)N(C)C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is UQNXFVYOQUPEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-12-3-5-13(6-4-12)19-17-18-9-7-15(20-17)16(22)21(2)14-8-10-25(23,24)11-14/h3-7,9,14H,8,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).