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

C13H20N2O3 — CID 136696281

IUPAC2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCC(CC)(OC)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C13H20N2O3/c1-4-13(5-2,17-3)12-14-10-6-7-18-8-9(10)11(16)15-12/h4-8H2,1-3H3,(H,14,15,16)
InChIKeySABWFJISHGRCHK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.50
Rot. Bonds4

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

2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696281) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696281
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCC(CC)(OC)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C13H20N2O3/c1-4-13(5-2,17-3)12-14-10-6-7-18-8-9(10)11(16)15-12/h4-8H2,1-3H3,(H,14,15,16)
InChIKeySABWFJISHGRCHK-UHFFFAOYSA-N
XLogP1.50
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-Tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136612915
2-Butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696218
2-(Ethoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696136
2-(1-Methoxycyclobutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696145
2-[Cyclopropyl(ethoxy)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696146
2-(3-Ethoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696147
2-(1-Ethoxycyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696148
2-(4-Methoxyoxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696149
2-(1-Ethoxycycloheptyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696150
2-Propyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696154
2-(Propoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696155
2-(1-Methoxyethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696169

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696281) is 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CCC(CC)(OC)c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is SABWFJISHGRCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-13(5-2,17-3)12-14-10-6-7-18-8-9(10)11(16)15-12/h4-8H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 252.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypentan-3-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).