N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide

C18H22N4O3S — CID 109260839

IUPACN-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
SMILESCCN(c1cccc(C)c1)c1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C18H22N4O3S/c1-3-22(16-6-4-5-13(2)9-16)18-19-10-14(11-20-18)17(23)21-15-7-8-26(24,25)12-15/h4-6,9-11,15H,3,7-8,12H2,1-2H3,(H,21,23)
InChIKeyHKCISFFAJPLQSF-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.86
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 109260839) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
PubChem CID109260839
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
SMILESCCN(c1cccc(C)c1)c1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C18H22N4O3S/c1-3-22(16-6-4-5-13(2)9-16)18-19-10-14(11-20-18)17(23)21-15-7-8-26(24,25)12-15/h4-6,9-11,15H,3,7-8,12H2,1-2H3,(H,21,23)
InChIKeyHKCISFFAJPLQSF-UHFFFAOYSA-N
XLogP1.86
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-ethyl-3-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 109247056
N-cyclopentyl-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109249620
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
2-(N-ethyl-3-methylanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265763
2-(N-ethyl-3-methylanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
CID 109268042
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112921905
N-(5-chloro-2-methylphenyl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
CID 109269032
2-(N-ethyl-3-methylanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256997
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
N-(1,1-dioxothiolan-3-yl)-5-(3-methylanilino)pyridine-3-carboxamide
CID 109237173
2-(N-ethyl-3-methylanilino)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256472

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide (CID 109260839) is N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide is CCN(c1cccc(C)c1)c1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is HKCISFFAJPLQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-3-22(16-6-4-5-13(2)9-16)18-19-10-14(11-20-18)17(23)21-15-7-8-26(24,25)12-15/h4-6,9-11,15H,3,7-8,12H2,1-2H3,(H,21,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.86, 5 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)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109260839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).