2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H29N3O — CID 135866160

IUPAC2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)CCN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1
InChIInChI=1S/C18H29N3O/c1-13(2)8-10-21-11-9-15-16(12-21)19-17(20-18(15)22)14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3,(H,19,20,22)
InChIKeyKCEKACPTADXPSF-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.22
Rot. Bonds4

About 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866160) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866160
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)CCN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1
InChIInChI=1S/C18H29N3O/c1-13(2)8-10-21-11-9-15-16(12-21)19-17(20-18(15)22)14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3,(H,19,20,22)
InChIKeyKCEKACPTADXPSF-UHFFFAOYSA-N
XLogP3.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866160) is 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)CCN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1.
What is the InChIKey of 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KCEKACPTADXPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13(2)8-10-21-11-9-15-16(12-21)19-17(20-18(15)22)14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3,(H,19,20,22).
What are the key properties of 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 303.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-(3-methylbutyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).