2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one

C23H29FN2O — CID 143475025

IUPAC2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one
SMILESC/C=C\C(=C/CC)CCn1c(-c2cccc(F)c2CC)nc(C)c(C)c1=O
InChIInChI=1S/C23H29FN2O/c1-6-10-18(11-7-2)14-15-26-22(25-17(5)16(4)23(26)27)20-12-9-13-21(24)19(20)8-3/h6,9-13H,7-8,14-15H2,1-5H3/b10-6-,18-11+
InChIKeyFCFRURCZYUOZQN-REMORQKGSA-N
MW368.50 g/mol
LogP5.53
Rot. Bonds7

About 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one

2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one (PubChem CID 143475025) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one
PubChem CID143475025
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one
SMILESC/C=C\C(=C/CC)CCn1c(-c2cccc(F)c2CC)nc(C)c(C)c1=O
InChIInChI=1S/C23H29FN2O/c1-6-10-18(11-7-2)14-15-26-22(25-17(5)16(4)23(26)27)20-12-9-13-21(24)19(20)8-3/h6,9-13H,7-8,14-15H2,1-5H3/b10-6-,18-11+
InChIKeyFCFRURCZYUOZQN-REMORQKGSA-N
XLogP5.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-Dipropylamino-3-ethyl-6-methyl-2-(2,4,6-trimethyl-phenyl)-3H-pyrimidin-4-one
CID 22324340
5-Dipropylamino-3,6-dimethyl-2-(2,4,6-trimethyl-phenyl)-3H-pyrimidin-4-one
CID 44318119
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CID 9657452
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CID 11402810
2-(2,5-Dimethyl-piperidin-1-yl)-pyrimido[2,1-a]isoquinolin-4-one
CID 11243737
8-Ethyl-3-methyl-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 56647938
2-(4-Fluorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135629608
2-(4-fluorophenyl)-5-hydro-6H,7H,8H,9H,10H-pyrimidino[1,2-a]azaperhydroepin-4-one
CID 5241364
6-(4-fluorophenyl)-3-(2-methylbenzyl)pyrimidin-4(3H)-one
CID 30868595
2-[[Ethyl-[(2-methylphenyl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 45817996

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one?
The IUPAC name of 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one (CID 143475025) is 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one.
What is the SMILES notation for 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one?
The canonical SMILES for 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one is C/C=C\C(=C/CC)CCn1c(-c2cccc(F)c2CC)nc(C)c(C)c1=O.
What is the InChIKey of 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one?
The InChIKey is FCFRURCZYUOZQN-REMORQKGSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-6-10-18(11-7-2)14-15-26-22(25-17(5)16(4)23(26)27)20-12-9-13-21(24)19(20)8-3/h6,9-13H,7-8,14-15H2,1-5H3/b10-6-,18-11+.
What are the key properties of 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one?
2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one has a molecular weight of 368.50 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-fluorophenyl)-5,6-dimethyl-3-[(Z)-3-[(Z)-prop-1-enyl]hex-3-enyl]pyrimidin-4-one is sourced from PubChem (CID 143475025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).