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

C12H18IN3O — CID 66310580

IUPAC3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCNCC1CCCC1
InChIInChI=1S/C12H18IN3O/c13-11-8-15-9-16(12(11)17)6-5-14-7-10-3-1-2-4-10/h8-10,14H,1-7H2
InChIKeyCSCYSGCXPJQZIX-UHFFFAOYSA-N
MW347.20 g/mol
LogP1.63
Rot. Bonds5

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

3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66310580) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one
PubChem CID66310580
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCNCC1CCCC1
InChIInChI=1S/C12H18IN3O/c13-11-8-15-9-16(12(11)17)6-5-14-7-10-3-1-2-4-10/h8-10,14H,1-7H2
InChIKeyCSCYSGCXPJQZIX-UHFFFAOYSA-N
XLogP1.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one (CID 66310580) is 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCNCC1CCCC1.
What is the InChIKey of 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is CSCYSGCXPJQZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c13-11-8-15-9-16(12(11)17)6-5-14-7-10-3-1-2-4-10/h8-10,14H,1-7H2.
What are the key properties of 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one?
3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 347.20 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).