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

C17H27N3O — CID 135866040

IUPAC7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCCN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1
InChIInChI=1S/C17H27N3O/c1-2-3-10-20-11-9-14-15(12-20)18-16(19-17(14)21)13-7-5-4-6-8-13/h13H,2-12H2,1H3,(H,18,19,21)
InChIKeyQVDVDKMZNFDCMS-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.98
Rot. Bonds4

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

7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866040) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866040
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCCN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1
InChIInChI=1S/C17H27N3O/c1-2-3-10-20-11-9-14-15(12-20)18-16(19-17(14)21)13-7-5-4-6-8-13/h13H,2-12H2,1H3,(H,18,19,21)
InChIKeyQVDVDKMZNFDCMS-UHFFFAOYSA-N
XLogP2.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-Aminocyclohexyl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one
CID 135962935
2-(1-aminocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136078073
2-(cyclopropylmethyl)-7-[3-(1-methyl-3-piperidinyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136216809
2-(cyclopropylmethyl)-7-[(1-isopropyl-4-piperidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136217057
7-Acetyl-2-(1-propanoylpiperidin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796538
7-(Cyclopropanecarbonyl)-2-(1-propanoylpiperidin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796586
2-[1-(Cyclopropanecarbonyl)piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796627
7-Cyclohexyl-2-(1-propanoylpyrrolidin-3-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796967
2-(1-Aminocyclohexyl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one hydrochloride
CID 135962934
7-(Cyclohexylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865787
7-(Cyclohexylmethyl)-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865784
2-(cyclopropylmethyl)-7-[(1-ethyl-4-piperidinyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136217014

Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866040) is 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCCN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1.
What is the InChIKey of 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QVDVDKMZNFDCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-3-10-20-11-9-14-15(12-20)18-16(19-17(14)21)13-7-5-4-6-8-13/h13H,2-12H2,1H3,(H,18,19,21).
What are the key properties of 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 289.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).