1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide

C13H25IN4O — CID 119112818

IUPAC1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide
SMILESI.O=C(CCNC1=NCCCN1)N1CCCCCC1
InChIInChI=1S/C13H24N4O.HI/c18-12(17-10-3-1-2-4-11-17)6-9-16-13-14-7-5-8-15-13;/h1-11H2,(H2,14,15,16);1H
InChIKeyXRMRQAJZMGGWMH-UHFFFAOYSA-N
MW380.27 g/mol
LogP1.34
Rot. Bonds3

About 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide

1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide (PubChem CID 119112818) has the molecular formula C13H25IN4O and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide
PubChem CID119112818
Molecular FormulaC13H25IN4O
Molecular Weight380.27 g/mol
Exact Mass380.11
IUPAC Name1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide
SMILESI.O=C(CCNC1=NCCCN1)N1CCCCCC1
InChIInChI=1S/C13H24N4O.HI/c18-12(17-10-3-1-2-4-11-17)6-9-16-13-14-7-5-8-15-13;/h1-11H2,(H2,14,15,16);1H
InChIKeyXRMRQAJZMGGWMH-UHFFFAOYSA-N
XLogP1.34
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide 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 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide?
The IUPAC name of 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide (CID 119112818) is 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide?
The canonical SMILES for 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide is I.O=C(CCNC1=NCCCN1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide?
The InChIKey is XRMRQAJZMGGWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O.HI/c18-12(17-10-3-1-2-4-11-17)6-9-16-13-14-7-5-8-15-13;/h1-11H2,(H2,14,15,16);1H.
What are the key properties of 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide?
1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide has a molecular weight of 380.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide is sourced from PubChem (CID 119112818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).