4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one

C19H31N5O — CID 126892652

IUPAC4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one
SMILESCn1ccc(CN2CC(N3CCN(C4CCCCC4)CC3)C2)nc1=O
InChIInChI=1S/C19H31N5O/c1-21-8-7-16(20-19(21)25)13-22-14-18(15-22)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h7-8,17-18H,2-6,9-15H2,1H3
InChIKeyKNHKWWLCRLSCKV-UHFFFAOYSA-N
MW345.49 g/mol
LogP0.91
Rot. Bonds4

About 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one

4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one (PubChem CID 126892652) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one
PubChem CID126892652
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one
SMILESCn1ccc(CN2CC(N3CCN(C4CCCCC4)CC3)C2)nc1=O
InChIInChI=1S/C19H31N5O/c1-21-8-7-16(20-19(21)25)13-22-14-18(15-22)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h7-8,17-18H,2-6,9-15H2,1H3
InChIKeyKNHKWWLCRLSCKV-UHFFFAOYSA-N
XLogP0.91
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one?
The IUPAC name of 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one (CID 126892652) is 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one is Cn1ccc(CN2CC(N3CCN(C4CCCCC4)CC3)C2)nc1=O.
What is the InChIKey of 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one?
The InChIKey is KNHKWWLCRLSCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-21-8-7-16(20-19(21)25)13-22-14-18(15-22)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h7-8,17-18H,2-6,9-15H2,1H3.
What are the key properties of 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one?
4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one has a molecular weight of 345.49 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1-methylpyrimidin-2-one is sourced from PubChem (CID 126892652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).