6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H26FN3O2 — CID 135534820

IUPAC6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCC(CC)C(=O)N1CCc2nc(-c3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H26FN3O2/c1-3-5-6-14(4-2)21(27)25-12-11-18-17(13-25)20(26)24-19(23-18)15-7-9-16(22)10-8-15/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,24,26)
InChIKeyIKLBHGJXIIWRJZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.68
Rot. Bonds6

About 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135534820) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135534820
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCC(CC)C(=O)N1CCc2nc(-c3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H26FN3O2/c1-3-5-6-14(4-2)21(27)25-12-11-18-17(13-25)20(26)24-19(23-18)15-7-9-16(22)10-8-15/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,24,26)
InChIKeyIKLBHGJXIIWRJZ-UHFFFAOYSA-N
XLogP3.68
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2R)-2-ethylhexanoyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619250
6-acetyl-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135542344
2-(4-fluorophenyl)-6-(naphthalene-1-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135956323
2-(3,4-difluorophenyl)-6-propanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135479168
6-acetyl-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135478590
2-(2-fluorophenyl)-6-pentanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622532
6-(4-chlorobenzoyl)-2-(4-ethylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622536
6-(2-methoxybenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135444035
6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135499018
2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one
CID 42691847
2-(4-methylphenyl)-6-(2-phenylmethoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135538481
6-[(4-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919397

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135534820) is 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCC(CC)C(=O)N1CCc2nc(-c3ccc(F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IKLBHGJXIIWRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-3-5-6-14(4-2)21(27)25-12-11-18-17(13-25)20(26)24-19(23-18)15-7-9-16(22)10-8-15/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,24,26).
What are the key properties of 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 371.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylhexanoyl)-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135534820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).