3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one

C18H20ClFN4O2 — CID 121064390

IUPAC3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one
SMILESCCc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cn1
InChIInChI=1S/C18H20ClFN4O2/c1-2-13-9-17(25)24(12-21-13)11-18(26)23-7-5-22(6-8-23)14-3-4-16(20)15(19)10-14/h3-4,9-10,12H,2,5-8,11H2,1H3
InChIKeyIEYKSWLAPNQTCZ-UHFFFAOYSA-N
MW378.84 g/mol
LogP1.95
Rot. Bonds4

About 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one

3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one (PubChem CID 121064390) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one
PubChem CID121064390
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one
SMILESCCc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cn1
InChIInChI=1S/C18H20ClFN4O2/c1-2-13-9-17(25)24(12-21-13)11-18(26)23-7-5-22(6-8-23)14-3-4-16(20)15(19)10-14/h3-4,9-10,12H,2,5-8,11H2,1H3
InChIKeyIEYKSWLAPNQTCZ-UHFFFAOYSA-N
XLogP1.95
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 121064411
6-butyl-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 121063511
6-butyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 121063468
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064280
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064409
2-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-methoxyphenyl)pyridazin-3-one
CID 121050754
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)pyrimidin-4-one
CID 121090524
4-(3-chloro-4-fluorophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112138
1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 77096349
4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147360
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 60556980
6-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 42161951

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one?
The IUPAC name of 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one (CID 121064390) is 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one is CCc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cn1.
What is the InChIKey of 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one?
The InChIKey is IEYKSWLAPNQTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c1-2-13-9-17(25)24(12-21-13)11-18(26)23-7-5-22(6-8-23)14-3-4-16(20)15(19)10-14/h3-4,9-10,12H,2,5-8,11H2,1H3.
What are the key properties of 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one?
3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one has a molecular weight of 378.84 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one is sourced from PubChem (CID 121064390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).