3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one

C13H20IN3O — CID 66308870

IUPAC3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCNC1CCCCCC1
InChIInChI=1S/C13H20IN3O/c14-12-9-15-10-17(13(12)18)8-7-16-11-5-3-1-2-4-6-11/h9-11,16H,1-8H2
InChIKeyOXYUJIFUKSGSSR-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.16
Rot. Bonds4

About 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one

3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66308870) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one
PubChem CID66308870
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCNC1CCCCCC1
InChIInChI=1S/C13H20IN3O/c14-12-9-15-10-17(13(12)18)8-7-16-11-5-3-1-2-4-6-11/h9-11,16H,1-8H2
InChIKeyOXYUJIFUKSGSSR-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one (CID 66308870) is 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCNC1CCCCCC1.
What is the InChIKey of 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is OXYUJIFUKSGSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O/c14-12-9-15-10-17(13(12)18)8-7-16-11-5-3-1-2-4-6-11/h9-11,16H,1-8H2.
What are the key properties of 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one?
3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 361.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cycloheptylamino)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).