3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C11H17N3O — CID 83883373

IUPAC3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1cnc2c(c1=O)CCNC2
InChIInChI=1S/C11H17N3O/c1-11(2,3)14-7-13-9-6-12-5-4-8(9)10(14)15/h7,12H,4-6H2,1-3H3
InChIKeyJOQFROBZBOKQQD-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.64
Rot. Bonds

About 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 83883373) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID83883373
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1cnc2c(c1=O)CCNC2
InChIInChI=1S/C11H17N3O/c1-11(2,3)14-7-13-9-6-12-5-4-8(9)10(14)15/h7,12H,4-6H2,1-3H3
InChIKeyJOQFROBZBOKQQD-UHFFFAOYSA-N
XLogP0.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 83883373) is 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)(C)n1cnc2c(c1=O)CCNC2.
What is the InChIKey of 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JOQFROBZBOKQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-11(2,3)14-7-13-9-6-12-5-4-8(9)10(14)15/h7,12H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 207.28 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 83883373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).