3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C13H21N3O2 — CID 106456454

IUPAC3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)COCCn1cnc2c(c1=O)CCNC2
InChIInChI=1S/C13H21N3O2/c1-10(2)8-18-6-5-16-9-15-12-7-14-4-3-11(12)13(16)17/h9-10,14H,3-8H2,1-2H3
InChIKeyYAUVULPDIACBBB-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.56
Rot. Bonds5

About 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 106456454) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID106456454
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)COCCn1cnc2c(c1=O)CCNC2
InChIInChI=1S/C13H21N3O2/c1-10(2)8-18-6-5-16-9-15-12-7-14-4-3-11(12)13(16)17/h9-10,14H,3-8H2,1-2H3
InChIKeyYAUVULPDIACBBB-UHFFFAOYSA-N
XLogP0.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.56
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
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
7-(2-Methylpropanoyl)-2-morpholin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136000256
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
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
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 135896979
Butyl 4-hydroxy-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 137198209
3-(2-Methylpropanoyl)-2-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 172729049
3-ethyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
CID 75480675

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 106456454) is 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)COCCn1cnc2c(c1=O)CCNC2.
What is the InChIKey of 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YAUVULPDIACBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)8-18-6-5-16-9-15-12-7-14-4-3-11(12)13(16)17/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 251.33 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 106456454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).