1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone

C17H26N4O — CID 53192886

IUPAC1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone
SMILESCc1nc2c(c(N(C)CC(=O)N3CCCCCC3)n1)CCC2
InChIInChI=1S/C17H26N4O/c1-13-18-15-9-7-8-14(15)17(19-13)20(2)12-16(22)21-10-5-3-4-6-11-21/h3-12H2,1-2H3
InChIKeyHLLQBZKNTHJARO-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.11
Rot. Bonds3

About 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone

1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone (PubChem CID 53192886) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone
PubChem CID53192886
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone
SMILESCc1nc2c(c(N(C)CC(=O)N3CCCCCC3)n1)CCC2
InChIInChI=1S/C17H26N4O/c1-13-18-15-9-7-8-14(15)17(19-13)20(2)12-16(22)21-10-5-3-4-6-11-21/h3-12H2,1-2H3
InChIKeyHLLQBZKNTHJARO-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone (CID 53192886) is 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone is Cc1nc2c(c(N(C)CC(=O)N3CCCCCC3)n1)CCC2.
What is the InChIKey of 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone?
The InChIKey is HLLQBZKNTHJARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13-18-15-9-7-8-14(15)17(19-13)20(2)12-16(22)21-10-5-3-4-6-11-21/h3-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone?
1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone has a molecular weight of 302.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanone is sourced from PubChem (CID 53192886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).