3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane

C14H22N4 — CID 64871682

IUPAC3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
SMILESCC1(C2CC2)CN(Cc2ncccn2)CCCN1
InChIInChI=1S/C14H22N4/c1-14(12-4-5-12)11-18(9-3-8-17-14)10-13-15-6-2-7-16-13/h2,6-7,12,17H,3-5,8-11H2,1H3
InChIKeyHPZZHCUCSMEFRS-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.44
Rot. Bonds3

About 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane

3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane (PubChem CID 64871682) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
PubChem CID64871682
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
SMILESCC1(C2CC2)CN(Cc2ncccn2)CCCN1
InChIInChI=1S/C14H22N4/c1-14(12-4-5-12)11-18(9-3-8-17-14)10-13-15-6-2-7-16-13/h2,6-7,12,17H,3-5,8-11H2,1H3
InChIKeyHPZZHCUCSMEFRS-UHFFFAOYSA-N
XLogP1.44
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane (CID 64871682) is 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane is CC1(C2CC2)CN(Cc2ncccn2)CCCN1.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The InChIKey is HPZZHCUCSMEFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-14(12-4-5-12)11-18(9-3-8-17-14)10-13-15-6-2-7-16-13/h2,6-7,12,17H,3-5,8-11H2,1H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane?
3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane has a molecular weight of 246.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64871682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).