3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one

C18H23ClN4O2 — CID 45484827

IUPAC3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCOc2ccccc2Cl)c(N2CCNCC2)n1
InChIInChI=1S/C18H23ClN4O2/c1-14-13-17(24)23(18(21-14)22-10-7-20-8-11-22)9-4-12-25-16-6-3-2-5-15(16)19/h2-3,5-6,13,20H,4,7-12H2,1H3
InChIKeyCBDZJEJDYIVITJ-UHFFFAOYSA-N
MW362.86 g/mol
LogP2.08
Rot. Bonds6

About 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one

3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one (PubChem CID 45484827) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
PubChem CID45484827
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCOc2ccccc2Cl)c(N2CCNCC2)n1
InChIInChI=1S/C18H23ClN4O2/c1-14-13-17(24)23(18(21-14)22-10-7-20-8-11-22)9-4-12-25-16-6-3-2-5-15(16)19/h2-3,5-6,13,20H,4,7-12H2,1H3
InChIKeyCBDZJEJDYIVITJ-UHFFFAOYSA-N
XLogP2.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The IUPAC name of 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one (CID 45484827) is 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one.
What is the SMILES notation for 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The canonical SMILES for 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one is Cc1cc(=O)n(CCCOc2ccccc2Cl)c(N2CCNCC2)n1.
What is the InChIKey of 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The InChIKey is CBDZJEJDYIVITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-14-13-17(24)23(18(21-14)22-10-7-20-8-11-22)9-4-12-25-16-6-3-2-5-15(16)19/h2-3,5-6,13,20H,4,7-12H2,1H3.
What are the key properties of 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one has a molecular weight of 362.86 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one is sourced from PubChem (CID 45484827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).