3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one

C17H19FN2O2 — CID 146420804

IUPAC3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one
SMILESC/C=C(/C)n1c(C)nc(C(C)O)c(-c2cccc(F)c2)c1=O
InChIInChI=1S/C17H19FN2O2/c1-5-10(2)20-12(4)19-16(11(3)21)15(17(20)22)13-7-6-8-14(18)9-13/h5-9,11,21H,1-4H3/b10-5-
InChIKeyGWIMPWCKHRTSIO-YHYXMXQVSA-N
MW302.35 g/mol
LogP3.29
Rot. Bonds3

About 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one

3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one (PubChem CID 146420804) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one
PubChem CID146420804
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one
SMILESC/C=C(/C)n1c(C)nc(C(C)O)c(-c2cccc(F)c2)c1=O
InChIInChI=1S/C17H19FN2O2/c1-5-10(2)20-12(4)19-16(11(3)21)15(17(20)22)13-7-6-8-14(18)9-13/h5-9,11,21H,1-4H3/b10-5-
InChIKeyGWIMPWCKHRTSIO-YHYXMXQVSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one (CID 146420804) is 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one is C/C=C(/C)n1c(C)nc(C(C)O)c(-c2cccc(F)c2)c1=O.
What is the InChIKey of 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one?
The InChIKey is GWIMPWCKHRTSIO-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-5-10(2)20-12(4)19-16(11(3)21)15(17(20)22)13-7-6-8-14(18)9-13/h5-9,11,21H,1-4H3/b10-5-.
What are the key properties of 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one?
3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one has a molecular weight of 302.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-2-en-2-yl]-5-(3-fluorophenyl)-6-(1-hydroxyethyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 146420804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).