2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one

C18H19N3O2 — CID 136764885

IUPAC2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(C(O)c3ccccc3)cncc2c(=O)[nH]1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)17-20-14-12(9-19-10-13(14)16(23)21-17)15(22)11-7-5-4-6-8-11/h4-10,15,22H,1-3H3,(H,20,21,23)
InChIKeyJAGNFBQLLHKGSK-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.70
Rot. Bonds2

About 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 136764885) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID136764885
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(C(O)c3ccccc3)cncc2c(=O)[nH]1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)17-20-14-12(9-19-10-13(14)16(23)21-17)15(22)11-7-5-4-6-8-11/h4-10,15,22H,1-3H3,(H,20,21,23)
InChIKeyJAGNFBQLLHKGSK-UHFFFAOYSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-8-[4-(dimethylamino)phenyl]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135783386
2-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136837256
2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136764883
(2-tert-butylphenyl)-phenylmethanol
CID 19438357
2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one
CID 137277379
(R)-[2-[(S)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542463
5-fluoro-7-[hydroxy(phenyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 82173331
isoquinolin-4-yl-(3-methylphenyl)methanol
CID 63938792
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
(3-tert-butyl-1-methylpyrazol-4-yl)-phenylmethanol
CID 83090018
(4-cyclopropylphenyl)-isoquinolin-4-ylmethanol
CID 79970972
2-tert-butyl-5-(2-chlorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 79439029

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one (CID 136764885) is 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(C(O)c3ccccc3)cncc2c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JAGNFBQLLHKGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)17-20-14-12(9-19-10-13(14)16(23)21-17)15(22)11-7-5-4-6-8-11/h4-10,15,22H,1-3H3,(H,20,21,23).
What are the key properties of 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 309.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136764885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).