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

C13H24N4O — CID 119112819

IUPAC1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one
SMILESO=C(CCNC1=NCCCN1)N1CCCCCC1
InChIInChI=1S/C13H24N4O/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)
InChIKeyCZEOEWSNYLMOFW-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.72
Rot. Bonds3

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

1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one (PubChem CID 119112819) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one
PubChem CID119112819
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one
SMILESO=C(CCNC1=NCCCN1)N1CCCCCC1
InChIInChI=1S/C13H24N4O/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)
InChIKeyCZEOEWSNYLMOFW-UHFFFAOYSA-N
XLogP0.72
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-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 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one (CID 119112819) is 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one is 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?
The InChIKey is CZEOEWSNYLMOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/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).
What are the key properties of 1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one?
1-(azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one has a molecular weight of 252.36 g/mol, XLogP of 0.72, 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 is sourced from PubChem (CID 119112819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).