5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one

C12H18IN3O — CID 103072663

IUPAC5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one
SMILESC=C(CNCCC)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C12H18IN3O/c1-4-5-14-6-9(2)7-16-8-15-10(3)11(13)12(16)17/h8,14H,2,4-7H2,1,3H3
InChIKeyAKIRAEOCKSTKQK-UHFFFAOYSA-N
MW347.20 g/mol
LogP1.71
Rot. Bonds6

About 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one

5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one (PubChem CID 103072663) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one
PubChem CID103072663
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one
SMILESC=C(CNCCC)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C12H18IN3O/c1-4-5-14-6-9(2)7-16-8-15-10(3)11(13)12(16)17/h8,14H,2,4-7H2,1,3H3
InChIKeyAKIRAEOCKSTKQK-UHFFFAOYSA-N
XLogP1.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.71
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-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 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one (CID 103072663) is 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one is C=C(CNCCC)Cn1cnc(C)c(I)c1=O.
What is the InChIKey of 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one?
The InChIKey is AKIRAEOCKSTKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-4-5-14-6-9(2)7-16-8-15-10(3)11(13)12(16)17/h8,14H,2,4-7H2,1,3H3.
What are the key properties of 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one has a molecular weight of 347.20 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one is sourced from PubChem (CID 103072663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).