2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C13H19N3O2 — CID 136941594

IUPAC2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCCCO2)nc2c1CCNC2
InChIInChI=1S/C13H19N3O2/c17-13-10-4-5-14-8-11(10)15-12(16-13)7-9-3-1-2-6-18-9/h9,14H,1-8H2,(H,15,16,17)
InChIKeyBGCVFPLDJJHALX-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.53
Rot. Bonds2

About 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136941594) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136941594
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCCCO2)nc2c1CCNC2
InChIInChI=1S/C13H19N3O2/c17-13-10-4-5-14-8-11(10)15-12(16-13)7-9-3-1-2-6-18-9/h9,14H,1-8H2,(H,15,16,17)
InChIKeyBGCVFPLDJJHALX-UHFFFAOYSA-N
XLogP0.53
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(Oxolan-2-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483858
3-[2-(Oxolan-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483860
5-ethyl-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730182
4-methyl-2-(oxan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136730189
2-(2-ethoxyethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136745823
2,4-dimethyl-5-[1-[2-(oxan-2-yl)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136754597
2,4-dimethyl-5-[1-[(2-methyloxan-4-yl)amino]ethyl]-1H-pyrimidin-6-one
CID 136905835
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941057
2-(Oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941364
2-(oxan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941471
2-(2-methyloxan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941500
2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941507

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136941594) is 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(CC2CCCCO2)nc2c1CCNC2.
What is the InChIKey of 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BGCVFPLDJJHALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-13-10-4-5-14-8-11(10)15-12(16-13)7-9-3-1-2-6-18-9/h9,14H,1-8H2,(H,15,16,17).
What are the key properties of 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 249.31 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).