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

C12H16N2O3 — CID 136696313

IUPAC2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCOCC2)nc2c1COCC2
InChIInChI=1S/C12H16N2O3/c15-12-9-7-17-6-3-10(9)13-11(14-12)8-1-4-16-5-2-8/h8H,1-7H2,(H,13,14,15)
InChIKeyXZTHICDTTPJBEA-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.74
Rot. Bonds1

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

2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696313) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696313
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCOCC2)nc2c1COCC2
InChIInChI=1S/C12H16N2O3/c15-12-9-7-17-6-3-10(9)13-11(14-12)8-1-4-16-5-2-8/h8H,1-7H2,(H,13,14,15)
InChIKeyXZTHICDTTPJBEA-UHFFFAOYSA-N
XLogP0.74
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propan-2-ylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696365
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696249
2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696263
4-chloro-2-(oxan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470680
2-(1-aminocyclopropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136765463
2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696358
2-[(1S)-1-(methylamino)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 137060794
2-(2,4,6-trimethylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696454
2-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
[2-(oxan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]hydrazine
CID 106473502
2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696239
2-(2,6-dichlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696469

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696313) is 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCOCC2)nc2c1COCC2.
What is the InChIKey of 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is XZTHICDTTPJBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-12-9-7-17-6-3-10(9)13-11(14-12)8-1-4-16-5-2-8/h8H,1-7H2,(H,13,14,15).
What are the key properties of 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 236.27 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).