2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one

C23H32N4O2 — CID 163544392

IUPAC2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(CC2CCC(CC(C)c3cnc(C4CCC4)[nH]c3=O)CC2)[nH]c1=O
InChIInChI=1S/C23H32N4O2/c1-14(19-13-25-21(27-23(19)29)18-4-3-5-18)10-16-6-8-17(9-7-16)11-20-24-12-15(2)22(28)26-20/h12-14,16-18H,3-11H2,1-2H3,(H,24,26,28)(H,25,27,29)
InChIKeyMCCHTBYIMWQAQB-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.97
Rot. Bonds6

About 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one

2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 163544392) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID163544392
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(CC2CCC(CC(C)c3cnc(C4CCC4)[nH]c3=O)CC2)[nH]c1=O
InChIInChI=1S/C23H32N4O2/c1-14(19-13-25-21(27-23(19)29)18-4-3-5-18)10-16-6-8-17(9-7-16)11-20-24-12-15(2)22(28)26-20/h12-14,16-18H,3-11H2,1-2H3,(H,24,26,28)(H,25,27,29)
InChIKeyMCCHTBYIMWQAQB-UHFFFAOYSA-N
XLogP3.97
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one (CID 163544392) is 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one is Cc1cnc(CC2CCC(CC(C)c3cnc(C4CCC4)[nH]c3=O)CC2)[nH]c1=O.
What is the InChIKey of 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is MCCHTBYIMWQAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-14(19-13-25-21(27-23(19)29)18-4-3-5-18)10-16-6-8-17(9-7-16)11-20-24-12-15(2)22(28)26-20/h12-14,16-18H,3-11H2,1-2H3,(H,24,26,28)(H,25,27,29).
What are the key properties of 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one?
2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 396.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-5-yl)propyl]cyclohexyl]methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 163544392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).