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

C21H29N3O2 — CID 135919185

IUPAC6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1cccc(C(C)(C)C)c1O)CC2
InChIInChI=1S/C21H29N3O2/c1-13(2)19-22-17-9-10-24(12-15(17)20(26)23-19)11-14-7-6-8-16(18(14)25)21(3,4)5/h6-8,13,25H,9-12H2,1-5H3,(H,22,23,26)
InChIKeyRXUXBROTLRLGCQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.45
Rot. Bonds3

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

6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919185) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919185
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1cccc(C(C)(C)C)c1O)CC2
InChIInChI=1S/C21H29N3O2/c1-13(2)19-22-17-9-10-24(12-15(17)20(26)23-19)11-14-7-6-8-16(18(14)25)21(3,4)5/h6-8,13,25H,9-12H2,1-5H3,(H,22,23,26)
InChIKeyRXUXBROTLRLGCQ-UHFFFAOYSA-N
XLogP3.45
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.45
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-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919184
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-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919201
2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135917648
6-[(7-methyl-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861672
2-propan-2-yl-6-[(2-thiophen-3-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947180
2-propan-2-yl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944880
6-[(2,4-dimethoxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917028
6-[(4-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945140
6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862592
6-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944800
7-[(3-fluoro-2-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865621

Frequently Asked Questions

What is the IUPAC name of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919185) is 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-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-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1cccc(C(C)(C)C)c1O)CC2.
What is the InChIKey of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RXUXBROTLRLGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13(2)19-22-17-9-10-24(12-15(17)20(26)23-19)11-14-7-6-8-16(18(14)25)21(3,4)5/h6-8,13,25H,9-12H2,1-5H3,(H,22,23,26).
What are the key properties of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 355.48 g/mol, XLogP of 3.45, 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-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).