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

C11H16N2O3 — CID 136696155

IUPAC2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCCOCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H16N2O3/c1-2-4-15-7-10-12-9-3-5-16-6-8(9)11(14)13-10/h2-7H2,1H3,(H,12,13,14)
InChIKeyUNTISKFIIUSLDL-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.77
Rot. Bonds4

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

2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696155) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696155
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCCOCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H16N2O3/c1-2-4-15-7-10-12-9-3-5-16-6-8(9)11(14)13-10/h2-7H2,1H3,(H,12,13,14)
InChIKeyUNTISKFIIUSLDL-UHFFFAOYSA-N
XLogP0.77
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696151
2-(2,2,2-Trifluoroethoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696208
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696284
2-(2,2,2-Trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696335
2-(3,3,3-Trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982249
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982269
2-Methyl-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 135741851
2-(Aminomethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741894
2-(Chloromethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741947
2-((isobutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244071
2-((propylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244072
2-(Methylaminomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136244073

Frequently Asked Questions

What is the IUPAC name of 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696155) is 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CCCOCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is UNTISKFIIUSLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-4-15-7-10-12-9-3-5-16-6-8(9)11(14)13-10/h2-7H2,1H3,(H,12,13,14).
What are the key properties of 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 224.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).