4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane

C20H28N4 — CID 133461463

IUPAC4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane
SMILESCCc1cc(N2CCC(C)N(Cc3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C20H28N4/c1-4-19-14-20(22-17(3)21-19)23-11-10-16(2)24(13-12-23)15-18-8-6-5-7-9-18/h5-9,14,16H,4,10-13,15H2,1-3H3
InChIKeyJKEFSQJPZUYSPZ-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.45
Rot. Bonds4

About 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane

4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane (PubChem CID 133461463) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane.

Molecular Properties

Compound Name4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane
PubChem CID133461463
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane
SMILESCCc1cc(N2CCC(C)N(Cc3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C20H28N4/c1-4-19-14-20(22-17(3)21-19)23-11-10-16(2)24(13-12-23)15-18-8-6-5-7-9-18/h5-9,14,16H,4,10-13,15H2,1-3H3
InChIKeyJKEFSQJPZUYSPZ-UHFFFAOYSA-N
XLogP3.45
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane?
The IUPAC name of 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane (CID 133461463) is 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane.
What is the SMILES notation for 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane?
The canonical SMILES for 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane is CCc1cc(N2CCC(C)N(Cc3ccccc3)CC2)nc(C)n1.
What is the InChIKey of 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane?
The InChIKey is JKEFSQJPZUYSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-4-19-14-20(22-17(3)21-19)23-11-10-16(2)24(13-12-23)15-18-8-6-5-7-9-18/h5-9,14,16H,4,10-13,15H2,1-3H3.
What are the key properties of 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane?
4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane has a molecular weight of 324.47 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane is sourced from PubChem (CID 133461463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).