2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H31N3O — CID 135861932

IUPAC2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C(C)C)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C20H31N3O/c1-13(2)18-21-17-8-10-23(11-15(17)19(24)22-18)12-16-14(3)7-6-9-20(16,4)5/h13H,6-12H2,1-5H3,(H,21,22,24)
InChIKeyDGKCXSJAGQLXST-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.78
Rot. Bonds3

About 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861932) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861932
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C(C)C)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C20H31N3O/c1-13(2)18-21-17-8-10-23(11-15(17)19(24)22-18)12-16-14(3)7-6-9-20(16,4)5/h13H,6-12H2,1-5H3,(H,21,22,24)
InChIKeyDGKCXSJAGQLXST-UHFFFAOYSA-N
XLogP3.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861932) is 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1=C(CN2CCc3nc(C(C)C)[nH]c(=O)c3C2)C(C)(C)CCC1.
What is the InChIKey of 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DGKCXSJAGQLXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-13(2)18-21-17-8-10-23(11-15(17)19(24)22-18)12-16-14(3)7-6-9-20(16,4)5/h13H,6-12H2,1-5H3,(H,21,22,24).
What are the key properties of 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 329.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).