1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C15H21ClN4O — CID 80979741

IUPAC1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(C3CC3)nc(Cl)c2C)CC1
InChIInChI=1S/C15H21ClN4O/c1-10-13(16)17-14(12-4-5-12)18-15(10)20-7-3-6-19(8-9-20)11(2)21/h12H,3-9H2,1-2H3
InChIKeySKJPMFZBHNNOGJ-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.37
Rot. Bonds2

About 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 80979741) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID80979741
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(C3CC3)nc(Cl)c2C)CC1
InChIInChI=1S/C15H21ClN4O/c1-10-13(16)17-14(12-4-5-12)18-15(10)20-7-3-6-19(8-9-20)11(2)21/h12H,3-9H2,1-2H3
InChIKeySKJPMFZBHNNOGJ-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone 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-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 80979741) is 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2nc(C3CC3)nc(Cl)c2C)CC1.
What is the InChIKey of 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is SKJPMFZBHNNOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-10-13(16)17-14(12-4-5-12)18-15(10)20-7-3-6-19(8-9-20)11(2)21/h12H,3-9H2,1-2H3.
What are the key properties of 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 308.81 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 80979741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).