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

C25H26FN3O2 — CID 135816620

IUPAC6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCc3nc(Cc4ccc(F)cc4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C25H26FN3O2/c1-25(2,3)18-8-6-17(7-9-18)24(31)29-13-12-21-20(15-29)23(30)28-22(27-21)14-16-4-10-19(26)11-5-16/h4-11H,12-15H2,1-3H3,(H,27,28,30)
InChIKeyFKXLABWXPQUJBH-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.00
Rot. Bonds3

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

6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135816620) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135816620
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCc3nc(Cc4ccc(F)cc4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C25H26FN3O2/c1-25(2,3)18-8-6-17(7-9-18)24(31)29-13-12-21-20(15-29)23(30)28-22(27-21)14-16-4-10-19(26)11-5-16/h4-11H,12-15H2,1-3H3,(H,27,28,30)
InChIKeyFKXLABWXPQUJBH-UHFFFAOYSA-N
XLogP4.00
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl]-6-(4-nitrobenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619327
6-(4-methylbenzoyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135482009
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593730
2-[(4-fluorophenyl)methyl]-4-oxo-N-[2-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 137255496
2-benzyl-6-(furan-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135458589
6-(cyclopentanecarbonyl)-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816520
2-benzyl-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135481446
2-benzyl-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135490052
6-(3,5-difluorobenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137058255
6-(2-methylbenzoyl)-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593704
6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816460
6-(2-fluorobenzoyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622498

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135816620) is 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(C(=O)N2CCc3nc(Cc4ccc(F)cc4)[nH]c(=O)c3C2)cc1.
What is the InChIKey of 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FKXLABWXPQUJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-25(2,3)18-8-6-17(7-9-18)24(31)29-13-12-21-20(15-29)23(30)28-22(27-21)14-16-4-10-19(26)11-5-16/h4-11H,12-15H2,1-3H3,(H,27,28,30).
What are the key properties of 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 419.50 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135816620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).