7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C20H33N5 — CID 59670016

IUPAC7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCCCN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C20H33N5/c1-2-3-9-23-10-7-17-16-21-20(22-19(17)8-11-23)25-14-12-24(13-15-25)18-5-4-6-18/h16,18H,2-15H2,1H3
InChIKeyLWICQHINJDRXLH-UHFFFAOYSA-N
MW343.52 g/mol
LogP2.35
Rot. Bonds5

About 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 59670016) has the molecular formula C20H33N5 and a molecular weight of 343.52 g/mol. Its IUPAC name is 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID59670016
Molecular FormulaC20H33N5
Molecular Weight343.52 g/mol
Exact Mass343.27
IUPAC Name7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCCCN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C20H33N5/c1-2-3-9-23-10-7-17-16-21-20(22-19(17)8-11-23)25-14-12-24(13-15-25)18-5-4-6-18/h16,18H,2-15H2,1H3
InChIKeyLWICQHINJDRXLH-UHFFFAOYSA-N
XLogP2.35
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 59670016) is 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCCCN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is LWICQHINJDRXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5/c1-2-3-9-23-10-7-17-16-21-20(22-19(17)8-11-23)25-14-12-24(13-15-25)18-5-4-6-18/h16,18H,2-15H2,1H3.
What are the key properties of 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 343.52 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 59670016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).