6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H27N3O2 — CID 135919188

IUPAC6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1cccc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)c1O
InChIInChI=1S/C24H27N3O2/c1-24(2,3)19-11-7-10-17(21(19)28)14-27-13-12-20-18(15-27)23(29)26-22(25-20)16-8-5-4-6-9-16/h4-11,28H,12-15H2,1-3H3,(H,25,26,29)
InChIKeyLTAZFJQWLZSRTE-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.00
Rot. Bonds3

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

6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919188) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919188
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1cccc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)c1O
InChIInChI=1S/C24H27N3O2/c1-24(2,3)19-11-7-10-17(21(19)28)14-27-13-12-20-18(15-27)23(29)26-22(25-20)16-8-5-4-6-9-16/h4-11,28H,12-15H2,1-3H3,(H,25,26,29)
InChIKeyLTAZFJQWLZSRTE-UHFFFAOYSA-N
XLogP4.00
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919201
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919184
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919185
6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918888
6-[(2-ethylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917731
6-[(2-methyl-3-pyridinyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947816
6-[(2,5-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917151
6-[(2-hydroxy-3-methylphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917975
6-[(2,3-dihydroxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916679
2-(4-aminophenyl)-6-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919038
6-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944103
6-[(2,6-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917331

Frequently Asked Questions

What is the IUPAC name of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919188) is 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1cccc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)c1O.
What is the InChIKey of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LTAZFJQWLZSRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-24(2,3)19-11-7-10-17(21(19)28)14-27-13-12-20-18(15-27)23(29)26-22(25-20)16-8-5-4-6-9-16/h4-11,28H,12-15H2,1-3H3,(H,25,26,29).
What are the key properties of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 389.50 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).