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

C27H34N4O2 — CID 136681181

IUPAC7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1cc(CN2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H34N4O2/c1-26(2,3)20-12-17(13-21(23(20)32)27(4,5)6)15-31-11-9-19-22(16-31)29-24(30-25(19)33)18-8-7-10-28-14-18/h7-8,10,12-14,32H,9,11,15-16H2,1-6H3,(H,29,30,33)
InChIKeyPTEJNBHFLHQCMJ-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.69
Rot. Bonds3

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

7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136681181) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136681181
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1cc(CN2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H34N4O2/c1-26(2,3)20-12-17(13-21(23(20)32)27(4,5)6)15-31-11-9-19-22(16-31)29-24(30-25(19)33)18-8-7-10-28-14-18/h7-8,10,12-14,32H,9,11,15-16H2,1-6H3,(H,29,30,33)
InChIKeyPTEJNBHFLHQCMJ-UHFFFAOYSA-N
XLogP4.69
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3,5-dihydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865227
2-pyridin-3-yl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867269
2-pyridin-3-yl-7-(thiophen-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867209
7-[(3,4-diethoxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865008
7-[(2-ethylphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864449
6-[(3-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919112
7-[(2-chloro-3-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864189
7-[(4-morpholin-4-ylphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681121
7-[(2,3-difluorophenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920415
7-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681187
6-[(5-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947340
6-[(2-hydroxy-3-methylphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917975

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136681181) is 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)(C)c1cc(CN2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PTEJNBHFLHQCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-26(2,3)20-12-17(13-21(23(20)32)27(4,5)6)15-31-11-9-19-22(16-31)29-24(30-25(19)33)18-8-7-10-28-14-18/h7-8,10,12-14,32H,9,11,15-16H2,1-6H3,(H,29,30,33).
What are the key properties of 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 446.60 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136681181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).