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

C20H24N4O — CID 135944381

IUPAC2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C20H24N4O/c1-20(2,3)19-22-17-8-9-24(12-15(17)18(25)23-19)11-14-10-13-6-4-5-7-16(13)21-14/h4-7,10,21H,8-9,11-12H2,1-3H3,(H,22,23,25)
InChIKeyXQVSHTXUKLSRSW-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.11
Rot. Bonds2

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

2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944381) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944381
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C20H24N4O/c1-20(2,3)19-22-17-8-9-24(12-15(17)18(25)23-19)11-14-10-13-6-4-5-7-16(13)21-14/h4-7,10,21H,8-9,11-12H2,1-3H3,(H,22,23,25)
InChIKeyXQVSHTXUKLSRSW-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

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Related Compounds

6-(1H-indol-2-ylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944379
2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942423
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945221
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-tert-butyl-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861733
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917829

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944381) is 2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc3ccccc3[nH]1)CC2.
What is the InChIKey of 2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XQVSHTXUKLSRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-20(2,3)19-22-17-8-9-24(12-15(17)18(25)23-19)11-14-10-13-6-4-5-7-16(13)21-14/h4-7,10,21H,8-9,11-12H2,1-3H3,(H,22,23,25).
What are the key properties of 2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-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-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).