2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C11H16N2O2 — CID 136612915

IUPAC2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H16N2O2/c1-11(2,3)10-12-8-4-5-15-6-7(8)9(14)13-10/h4-6H2,1-3H3,(H,12,13,14)
InChIKeyZCFCKZIEEJLPFG-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.14
Rot. Bonds

About 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136612915) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136612915
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H16N2O2/c1-11(2,3)10-12-8-4-5-15-6-7(8)9(14)13-10/h4-6H2,1-3H3,(H,12,13,14)
InChIKeyZCFCKZIEEJLPFG-UHFFFAOYSA-N
XLogP1.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136612915) is 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is ZCFCKZIEEJLPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)10-12-8-4-5-15-6-7(8)9(14)13-10/h4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 208.26 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136612915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).