2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C13H18N2O3 — CID 136696279

IUPAC2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCCCO2)nc2c1COCC2
InChIInChI=1S/C13H18N2O3/c16-13-10-8-17-6-4-11(10)14-12(15-13)7-9-3-1-2-5-18-9/h9H,1-8H2,(H,14,15,16)
InChIKeyNJDTXKVEOHSUOP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.95
Rot. Bonds2

About 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696279) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696279
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCCCO2)nc2c1COCC2
InChIInChI=1S/C13H18N2O3/c16-13-10-8-17-6-4-11(10)14-12(15-13)7-9-3-1-2-5-18-9/h9H,1-8H2,(H,14,15,16)
InChIKeyNJDTXKVEOHSUOP-UHFFFAOYSA-N
XLogP0.95
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 149489962
2-(3-Cyclopropylpropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 161304462
2-(2-Methoxypropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696175
2-(1-Ethoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696205
2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696219
2-(Oxolan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696231
2-Butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
2-[Cyclohexyl(methoxy)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696256
2-Cyclohexyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696285
2-(Oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696313
2-[Cyclohexyl(ethoxy)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696326
2-(3-Methoxypropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696344

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696279) is 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CC2CCCCO2)nc2c1COCC2.
What is the InChIKey of 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is NJDTXKVEOHSUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-13-10-8-17-6-4-11(10)14-12(15-13)7-9-3-1-2-5-18-9/h9H,1-8H2,(H,14,15,16).
What are the key properties of 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 250.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).