2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide

C17H19FN4O3S — CID 109260020

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cnc(NC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C17H19FN4O3S/c18-14-3-1-12(2-4-14)5-7-19-16(23)13-9-20-17(21-10-13)22-15-6-8-26(24,25)11-15/h1-4,9-10,15H,5-8,11H2,(H,19,23)(H,20,21,22)
InChIKeyULIVVLDAXPWCJR-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.19
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide

2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide (PubChem CID 109260020) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
PubChem CID109260020
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cnc(NC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C17H19FN4O3S/c18-14-3-1-12(2-4-14)5-7-19-16(23)13-9-20-17(21-10-13)22-15-6-8-26(24,25)11-15/h1-4,9-10,15H,5-8,11H2,(H,19,23)(H,20,21,22)
InChIKeyULIVVLDAXPWCJR-UHFFFAOYSA-N
XLogP1.19
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330861
N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109251047
N-[2-(4-chlorophenyl)ethyl]-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159261
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
2-(cyclopentylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109249735
2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109260918
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259509
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
5-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109189604
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260870
5-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109236844

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide (CID 109260020) is 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide is O=C(NCCc1ccc(F)cc1)c1cnc(NC2CCS(=O)(=O)C2)nc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is ULIVVLDAXPWCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c18-14-3-1-12(2-4-14)5-7-19-16(23)13-9-20-17(21-10-13)22-15-6-8-26(24,25)11-15/h1-4,9-10,15H,5-8,11H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide?
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.19, 6 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-fluorophenyl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109260020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).