2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one

C26H34FN3O — CID 143475016

IUPAC2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one
SMILESC/C=C\C(=C/CC)CCn1c(-c2cccc(F)c2CC)nc(C)c(N2CCCC2)c1=O
InChIInChI=1S/C26H34FN3O/c1-5-11-20(12-6-2)15-18-30-25(22-13-10-14-23(27)21(22)7-3)28-19(4)24(26(30)31)29-16-8-9-17-29/h5,10-14H,6-9,15-18H2,1-4H3/b11-5-,20-12+
InChIKeySFJAYCCHUHTGTG-HNWPBPMTSA-N
MW423.58 g/mol
LogP5.82
Rot. Bonds8

About 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one

2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one (PubChem CID 143475016) has the molecular formula C26H34FN3O and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one
PubChem CID143475016
Molecular FormulaC26H34FN3O
Molecular Weight423.58 g/mol
Exact Mass423.27
IUPAC Name2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one
SMILESC/C=C\C(=C/CC)CCn1c(-c2cccc(F)c2CC)nc(C)c(N2CCCC2)c1=O
InChIInChI=1S/C26H34FN3O/c1-5-11-20(12-6-2)15-18-30-25(22-13-10-14-23(27)21(22)7-3)28-19(4)24(26(30)31)29-16-8-9-17-29/h5,10-14H,6-9,15-18H2,1-4H3/b11-5-,20-12+
InChIKeySFJAYCCHUHTGTG-HNWPBPMTSA-N
XLogP5.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one?
The IUPAC name of 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one (CID 143475016) is 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one.
What is the SMILES notation for 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one?
The canonical SMILES for 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one is C/C=C\C(=C/CC)CCn1c(-c2cccc(F)c2CC)nc(C)c(N2CCCC2)c1=O.
What is the InChIKey of 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one?
The InChIKey is SFJAYCCHUHTGTG-HNWPBPMTSA-N. The full InChI is InChI=1S/C26H34FN3O/c1-5-11-20(12-6-2)15-18-30-25(22-13-10-14-23(27)21(22)7-3)28-19(4)24(26(30)31)29-16-8-9-17-29/h5,10-14H,6-9,15-18H2,1-4H3/b11-5-,20-12+.
What are the key properties of 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one?
2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one has a molecular weight of 423.58 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-fluorophenyl)-6-methyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]-5-pyrrolidin-1-ylpyrimidin-4-one is sourced from PubChem (CID 143475016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).