2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one

C25H27FN2O3 — CID 18717795

IUPAC2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one
SMILESCCc1nc(-c2ccc(F)cc2)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1
InChIInChI=1S/C25H27FN2O3/c1-4-24-27-23(20-7-9-21(26)10-8-20)16-25(30)28(24)13-14-31-22-11-5-19(6-12-22)15-17(2)18(3)29/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyFJJDGQVWJRTNNY-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.46
Rot. Bonds9

About 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one

2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one (PubChem CID 18717795) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one
PubChem CID18717795
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one
SMILESCCc1nc(-c2ccc(F)cc2)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1
InChIInChI=1S/C25H27FN2O3/c1-4-24-27-23(20-7-9-21(26)10-8-20)16-25(30)28(24)13-14-31-22-11-5-19(6-12-22)15-17(2)18(3)29/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyFJJDGQVWJRTNNY-UHFFFAOYSA-N
XLogP4.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-(2-(diethylamino)ethoxy)benzyl)-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
CID 44561464
2-(4-Ethoxybenzyl)-6-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-ol
CID 135485417
2-(4-Methoxyphenyl)-3-phenylpyrido[1,2-a]pyrimidin-4-one
CID 71741335
3-(4-Methoxyphenyl)-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 76324729
2,3-Bis(4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 76335541
4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)-2-methyl-
CID 64009
2-(4-ethoxyphenyl)-7,8,9,10-tetrahydropyrimido[1,2-a]azepin-4(6H)-one
CID 4751532
6-(4-ethoxyphenyl)-3-(3-fluorobenzyl)pyrimidin-4(3H)-one
CID 30463195
2-[(3-Fluorophenyl)methyl]-6-[2-(4-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619409
6-(4-ethoxyphenyl)-3-(2-oxo-2-phenylethyl)pyrimidin-4(3H)-one
CID 30463209
3-[2-(3-fluoro-phenyl)-ethyl]-5-isopropyl-2-(2-methoxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 11245973
[2-[1-[2-(3-Fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate
CID 11496122

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one?
The IUPAC name of 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one (CID 18717795) is 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one?
The canonical SMILES for 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one is CCc1nc(-c2ccc(F)cc2)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1.
What is the InChIKey of 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one?
The InChIKey is FJJDGQVWJRTNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-4-24-27-23(20-7-9-21(26)10-8-20)16-25(30)28(24)13-14-31-22-11-5-19(6-12-22)15-17(2)18(3)29/h5-12,16-17H,4,13-15H2,1-3H3.
What are the key properties of 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one?
2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one has a molecular weight of 422.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one is sourced from PubChem (CID 18717795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).