3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C12H19N3O2 — CID 103483530

IUPAC3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOCCCCn1cnc2c(c1=O)CCNC2
InChIInChI=1S/C12H19N3O2/c1-17-7-3-2-6-15-9-14-11-8-13-5-4-10(11)12(15)16/h9,13H,2-8H2,1H3
InChIKeyCBQYMVCSXYMFIL-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.32
Rot. Bonds5

About 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483530) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483530
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOCCCCn1cnc2c(c1=O)CCNC2
InChIInChI=1S/C12H19N3O2/c1-17-7-3-2-6-15-9-14-11-8-13-5-4-10(11)12(15)16/h9,13H,2-8H2,1H3
InChIKeyCBQYMVCSXYMFIL-UHFFFAOYSA-N
XLogP0.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-acetyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
CID 136380778
tert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 135741723
3-methyl-3H,4H,5H,6H,7H,8H-pyrido(3,4-d)pyrimidin-4-one dihydrochloride
CID 86775360
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
5,6,7,8-Tetrahydropyrido[3,4-D]pyrimidin-4(3H)-one
CID 135741601
3-[3-(2,2,2-Trifluoroethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483587
3-[2-(2,2,2-Trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483902
butyl 2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate
CID 135990889
7-(2-propoxypropanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136112902
3-Tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 83883373
8-methyl-4-oxo-4,5,6,8-tetrahydro-3H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butyl ester
CID 136158780

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483530) is 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COCCCCn1cnc2c(c1=O)CCNC2.
What is the InChIKey of 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CBQYMVCSXYMFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-17-7-3-2-6-15-9-14-11-8-13-5-4-10(11)12(15)16/h9,13H,2-8H2,1H3.
What are the key properties of 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 237.30 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).