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

C12H18N2O3 — CID 149489962

IUPAC2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCOCCCCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C12H18N2O3/c1-16-6-3-2-4-11-13-10-5-7-17-8-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15)
InChIKeyZEWXFNIFVATJJW-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.81
Rot. Bonds5

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

2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 149489962) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID149489962
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCOCCCCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C12H18N2O3/c1-16-6-3-2-4-11-13-10-5-7-17-8-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15)
InChIKeyZEWXFNIFVATJJW-UHFFFAOYSA-N
XLogP0.81
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.81
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-(3,3,3-Trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982249
2-Methyl-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 135741851
2-Tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136612915
3-(4-Oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanamide
CID 136627273
2-Butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696218
2-Ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696292
Ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
CID 136930792
4-(4-Oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid
CID 136930797
Ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 144917811
Ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 144917824
2-(3-Cyclopropylpropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 161304462
4-ethyl-5-methyl-2-(oxan-3-yl)-1H-pyrimidin-6-one
CID 136067481

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 149489962) is 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is COCCCCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is ZEWXFNIFVATJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-16-6-3-2-4-11-13-10-5-7-17-8-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15).
What are the key properties of 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 238.29 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 149489962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).