5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one

C13H20IN3O — CID 136956428

IUPAC5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCCCC1CCC(Nc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H20IN3O/c1-2-3-9-4-6-10(7-5-9)17-12-11(14)13(18)16-8-15-12/h8-10H,2-7H2,1H3,(H2,15,16,17,18)
InChIKeyMHJQKETUVNORJB-UHFFFAOYSA-N
MW361.23 g/mol
LogP3.15
Rot. Bonds4

About 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one

5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one (PubChem CID 136956428) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one
PubChem CID136956428
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCCCC1CCC(Nc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H20IN3O/c1-2-3-9-4-6-10(7-5-9)17-12-11(14)13(18)16-8-15-12/h8-10H,2-7H2,1H3,(H2,15,16,17,18)
InChIKeyMHJQKETUVNORJB-UHFFFAOYSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-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 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one (CID 136956428) is 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one is CCCC1CCC(Nc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one?
The InChIKey is MHJQKETUVNORJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O/c1-2-3-9-4-6-10(7-5-9)17-12-11(14)13(18)16-8-15-12/h8-10H,2-7H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one has a molecular weight of 361.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(4-propylcyclohexyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).