3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane

C13H22N4 — CID 64948748

IUPAC3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane
SMILESCc1nccc(CN2CCCNC(C)(C)C2)n1
InChIInChI=1S/C13H22N4/c1-11-14-7-5-12(16-11)9-17-8-4-6-15-13(2,3)10-17/h5,7,15H,4,6,8-10H2,1-3H3
InChIKeyCZONMUMBZQMHFE-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.36
Rot. Bonds2

About 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane

3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane (PubChem CID 64948748) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane
PubChem CID64948748
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane
SMILESCc1nccc(CN2CCCNC(C)(C)C2)n1
InChIInChI=1S/C13H22N4/c1-11-14-7-5-12(16-11)9-17-8-4-6-15-13(2,3)10-17/h5,7,15H,4,6,8-10H2,1-3H3
InChIKeyCZONMUMBZQMHFE-UHFFFAOYSA-N
XLogP1.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane (CID 64948748) is 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane is Cc1nccc(CN2CCCNC(C)(C)C2)n1.
What is the InChIKey of 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane?
The InChIKey is CZONMUMBZQMHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-11-14-7-5-12(16-11)9-17-8-4-6-15-13(2,3)10-17/h5,7,15H,4,6,8-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane?
3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane has a molecular weight of 234.35 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64948748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).