2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H24N4O — CID 135867025

IUPAC2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc3cc[nH]c3c1)C2
InChIInChI=1S/C20H24N4O/c1-20(2,3)19-22-17-12-24(9-7-15(17)18(25)23-19)11-13-4-5-14-6-8-21-16(14)10-13/h4-6,8,10,21H,7,9,11-12H2,1-3H3,(H,22,23,25)
InChIKeyIYOUDQSXHKAEQQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.11
Rot. Bonds2

About 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135867025) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135867025
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc3cc[nH]c3c1)C2
InChIInChI=1S/C20H24N4O/c1-20(2,3)19-22-17-12-24(9-7-15(17)18(25)23-19)11-13-4-5-14-6-8-21-16(14)10-13/h4-6,8,10,21H,7,9,11-12H2,1-3H3,(H,22,23,25)
InChIKeyIYOUDQSXHKAEQQ-UHFFFAOYSA-N
XLogP3.11
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-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-7-[(3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865825
7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665527
2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863965
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-tert-butyl-7-[(4,6-dichloropyrimidin-5-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866465
2-tert-butyl-7-(2-methylpropyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866145
7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866485
2-tert-butyl-7-[(2-chloro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864205
2-tert-butyl-7-[(3-chloro-2,6-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865303
2-tert-butyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864645

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135867025) is 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc3cc[nH]c3c1)C2.
What is the InChIKey of 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IYOUDQSXHKAEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-20(2,3)19-22-17-12-24(9-7-15(17)18(25)23-19)11-13-4-5-14-6-8-21-16(14)10-13/h4-6,8,10,21H,7,9,11-12H2,1-3H3,(H,22,23,25).
What are the key properties of 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 336.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135867025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).