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

C13H21N3O2 — CID 103483558

IUPAC3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)OCCn1cnc2c(c1=O)CCNC2
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-7-6-16-9-15-11-8-14-5-4-10(11)12(16)17/h9,14H,4-8H2,1-3H3
InChIKeyXRAJSDLWAJWXEP-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.70
Rot. Bonds3

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

3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483558) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483558
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)OCCn1cnc2c(c1=O)CCNC2
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-7-6-16-9-15-11-8-14-5-4-10(11)12(16)17/h9,14H,4-8H2,1-3H3
InChIKeyXRAJSDLWAJWXEP-UHFFFAOYSA-N
XLogP0.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

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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-[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
8-methyl-4-oxo-4,5,6,8-tetrahydro-3H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butyl ester
CID 136158780
Butyl 4-hydroxy-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 137198209
tert-butyl (8R)-8-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 166067679
Tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175629269
Tert-butyl 2-(1-methoxyethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175629373

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483558) is 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)(C)OCCn1cnc2c(c1=O)CCNC2.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XRAJSDLWAJWXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-7-6-16-9-15-11-8-14-5-4-10(11)12(16)17/h9,14H,4-8H2,1-3H3.
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 251.33 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).