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

C15H23N5O3S — CID 109302398

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCCN1CCN(c2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C15H23N5O3S/c1-2-19-6-8-20(9-7-19)15-16-5-3-13(18-15)14(21)17-12-4-10-24(22,23)11-12/h3,5,12H,2,4,6-11H2,1H3,(H,17,21)
InChIKeyJDHJEKSDNKQZMG-UHFFFAOYSA-N
MW353.45 g/mol
LogP-0.46
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109302398) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID109302398
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCCN1CCN(c2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C15H23N5O3S/c1-2-19-6-8-20(9-7-19)15-16-5-3-13(18-15)14(21)17-12-4-10-24(22,23)11-12/h3,5,12H,2,4,6-11H2,1H3,(H,17,21)
InChIKeyJDHJEKSDNKQZMG-UHFFFAOYSA-N
XLogP-0.46
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109303004
ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109309204
N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186783
[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302550
N-[2-(dimethylamino)ethyl]-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109301231
N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230591
2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109302434
N-(2,6-dimethylphenyl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302442
N-cyclopentyl-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109298035
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
2-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109302376
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307464

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 109302398) is N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide is CCN1CCN(c2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is JDHJEKSDNKQZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-2-19-6-8-20(9-7-19)15-16-5-3-13(18-15)14(21)17-12-4-10-24(22,23)11-12/h3,5,12H,2,4,6-11H2,1H3,(H,17,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 353.45 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109302398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).