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

C12H16N2O3 — CID 136696174

IUPAC2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCOC2)nc2c1COCC2
InChIInChI=1S/C12H16N2O3/c15-12-9-7-17-4-2-10(9)13-11(14-12)5-8-1-3-16-6-8/h8H,1-7H2,(H,13,14,15)
InChIKeyPTICIMYLANCCIE-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.42
Rot. Bonds2

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

2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696174) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696174
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCOC2)nc2c1COCC2
InChIInChI=1S/C12H16N2O3/c15-12-9-7-17-4-2-10(9)13-11(14-12)5-8-1-3-16-6-8/h8H,1-7H2,(H,13,14,15)
InChIKeyPTICIMYLANCCIE-UHFFFAOYSA-N
XLogP0.42
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696218
Ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
CID 136930792
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-(Pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136671946
2-(Cyclopropylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696140
2-(Oxolan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696221
2-(Oxolan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696231
2-(2-Methylcyclopropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696241
2-Butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
2-(2-Methyloxolan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696250
2-Cyclohexyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696285

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696174) is 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CC2CCOC2)nc2c1COCC2.
What is the InChIKey of 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is PTICIMYLANCCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-12-9-7-17-4-2-10(9)13-11(14-12)5-8-1-3-16-6-8/h8H,1-7H2,(H,13,14,15).
What are the key properties of 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 236.27 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).