2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C12H19N3O — CID 135996691

IUPAC2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCN1CCc2c(nc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C12H19N3O/c1-12(2,3)11-13-9-7-15(4)6-5-8(9)10(16)14-11/h5-7H2,1-4H3,(H,13,14,16)
InChIKeyOHQCRGGFTSSQOO-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.06
Rot. Bonds

About 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135996691) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135996691
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCN1CCc2c(nc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C12H19N3O/c1-12(2,3)11-13-9-7-15(4)6-5-8(9)10(16)14-11/h5-7H2,1-4H3,(H,13,14,16)
InChIKeyOHQCRGGFTSSQOO-UHFFFAOYSA-N
XLogP1.06
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-acetyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
CID 136380778
2-(2-aminopropan-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136103413
7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 164640445
3-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
CID 75480674
2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-D]pyrimidin-4-OL
CID 135610100
7-Propyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866006
7-Ethyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866026
7-Butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866046
7-(Cyclopropylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866106
7-(2-Methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866146
7-(3-Methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866166
2-(pentafluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136228145

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135996691) is 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CN1CCc2c(nc(C(C)(C)C)[nH]c2=O)C1.
What is the InChIKey of 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OHQCRGGFTSSQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,3)11-13-9-7-15(4)6-5-8(9)10(16)14-11/h5-7H2,1-4H3,(H,13,14,16).
What are the key properties of 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 221.30 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135996691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).