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

C12H18N2O2 — CID 136696300

IUPAC2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)CCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C12H18N2O2/c1-8(2)3-4-11-13-10-5-6-16-7-9(10)12(15)14-11/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyXANORMWXHILMOR-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.43
Rot. Bonds3

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

2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696300) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696300
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)CCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C12H18N2O2/c1-8(2)3-4-11-13-10-5-6-16-7-9(10)12(15)14-11/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyXANORMWXHILMOR-UHFFFAOYSA-N
XLogP1.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-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-(3,3-Difluorocyclopentyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 137010989
2-Methyl-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 135741851
2-((isobutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244071
2-Tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136612915
(R)-2-((1-cyclopropylethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627222
2-[(1-Cyclopropylethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627223
(S)-2-((2-methylbutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627230
2-[(2-Methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627231

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696300) is 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC(C)CCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is XANORMWXHILMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)3-4-11-13-10-5-6-16-7-9(10)12(15)14-11/h8H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 222.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).