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

C24H26ClN3O2 — CID 135919201

IUPAC6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1cccc(CN2CCc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c3C2)c1O
InChIInChI=1S/C24H26ClN3O2/c1-24(2,3)19-6-4-5-16(21(19)29)13-28-12-11-20-18(14-28)23(30)27-22(26-20)15-7-9-17(25)10-8-15/h4-10,29H,11-14H2,1-3H3,(H,26,27,30)
InChIKeyOGJXXKXJNLJWER-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.65
Rot. Bonds3

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

6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919201) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919201
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1cccc(CN2CCc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c3C2)c1O
InChIInChI=1S/C24H26ClN3O2/c1-24(2,3)19-6-4-5-16(21(19)29)13-28-12-11-20-18(14-28)23(30)27-22(26-20)15-7-9-17(25)10-8-15/h4-10,29H,11-14H2,1-3H3,(H,26,27,30)
InChIKeyOGJXXKXJNLJWER-UHFFFAOYSA-N
XLogP4.65
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.65
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-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919188
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919184
2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918004
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919185
2-(4-aminophenyl)-6-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919038
6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918801
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
2-(4-chlorophenyl)-6-[(2,3-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916644
2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865598
2-(4-chlorophenyl)-6-[(7-methyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861688
6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918888
6-[(2,3-dihydroxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916679

Frequently Asked Questions

What is the IUPAC name of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919201) is 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-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-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1cccc(CN2CCc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c3C2)c1O.
What is the InChIKey of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OGJXXKXJNLJWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-24(2,3)19-6-4-5-16(21(19)29)13-28-12-11-20-18(14-28)23(30)27-22(26-20)15-7-9-17(25)10-8-15/h4-10,29H,11-14H2,1-3H3,(H,26,27,30).
What are the key properties of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 423.94 g/mol, XLogP of 4.65, 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-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).