3-[3-(cyclohexylamino)propyl]pyrimidin-4-one

C13H21N3O — CID 63795616

IUPAC3-[3-(cyclohexylamino)propyl]pyrimidin-4-one
SMILESO=c1ccncn1CCCNC1CCCCC1
InChIInChI=1S/C13H21N3O/c17-13-7-9-14-11-16(13)10-4-8-15-12-5-2-1-3-6-12/h7,9,11-12,15H,1-6,8,10H2
InChIKeyKHOOZFABKJVRMD-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.56
Rot. Bonds5

About 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one

3-[3-(cyclohexylamino)propyl]pyrimidin-4-one (PubChem CID 63795616) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(cyclohexylamino)propyl]pyrimidin-4-one
PubChem CID63795616
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[3-(cyclohexylamino)propyl]pyrimidin-4-one
SMILESO=c1ccncn1CCCNC1CCCCC1
InChIInChI=1S/C13H21N3O/c17-13-7-9-14-11-16(13)10-4-8-15-12-5-2-1-3-6-12/h7,9,11-12,15H,1-6,8,10H2
InChIKeyKHOOZFABKJVRMD-UHFFFAOYSA-N
XLogP1.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.56
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 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one?
The IUPAC name of 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one (CID 63795616) is 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one?
The canonical SMILES for 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one is O=c1ccncn1CCCNC1CCCCC1.
What is the InChIKey of 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one?
The InChIKey is KHOOZFABKJVRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c17-13-7-9-14-11-16(13)10-4-8-15-12-5-2-1-3-6-12/h7,9,11-12,15H,1-6,8,10H2.
What are the key properties of 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one?
3-[3-(cyclohexylamino)propyl]pyrimidin-4-one has a molecular weight of 235.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylamino)propyl]pyrimidin-4-one is sourced from PubChem (CID 63795616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).