3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one

C13H20IN3O — CID 66340670

IUPAC3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNC2CCCCC2)c(=O)c1I
InChIInChI=1S/C13H20IN3O/c1-10-12(14)13(18)17(9-16-10)8-7-15-11-5-3-2-4-6-11/h9,11,15H,2-8H2,1H3
InChIKeyXFGYJRLFKANNNE-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.08
Rot. Bonds4

About 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340670) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340670
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNC2CCCCC2)c(=O)c1I
InChIInChI=1S/C13H20IN3O/c1-10-12(14)13(18)17(9-16-10)8-7-15-11-5-3-2-4-6-11/h9,11,15H,2-8H2,1H3
InChIKeyXFGYJRLFKANNNE-UHFFFAOYSA-N
XLogP2.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one (CID 66340670) is 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCNC2CCCCC2)c(=O)c1I.
What is the InChIKey of 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is XFGYJRLFKANNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O/c1-10-12(14)13(18)17(9-16-10)8-7-15-11-5-3-2-4-6-11/h9,11,15H,2-8H2,1H3.
What are the key properties of 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one?
3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 361.23 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).