1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one

C14H23N3O — CID 114217449

IUPAC1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(CCCNC2CCCCC2)c(=O)n1
InChIInChI=1S/C14H23N3O/c1-12-8-11-17(14(18)16-12)10-5-9-15-13-6-3-2-4-7-13/h8,11,13,15H,2-7,9-10H2,1H3
InChIKeyRNBZGHVHHUQZGI-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.86
Rot. Bonds5

About 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one

1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one (PubChem CID 114217449) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one
PubChem CID114217449
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(CCCNC2CCCCC2)c(=O)n1
InChIInChI=1S/C14H23N3O/c1-12-8-11-17(14(18)16-12)10-5-9-15-13-6-3-2-4-7-13/h8,11,13,15H,2-7,9-10H2,1H3
InChIKeyRNBZGHVHHUQZGI-UHFFFAOYSA-N
XLogP1.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one?
The IUPAC name of 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one (CID 114217449) is 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one?
The canonical SMILES for 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one is Cc1ccn(CCCNC2CCCCC2)c(=O)n1.
What is the InChIKey of 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one?
The InChIKey is RNBZGHVHHUQZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-12-8-11-17(14(18)16-12)10-5-9-15-13-6-3-2-4-7-13/h8,11,13,15H,2-7,9-10H2,1H3.
What are the key properties of 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one?
1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one has a molecular weight of 249.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylamino)propyl]-4-methylpyrimidin-2-one is sourced from PubChem (CID 114217449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).