7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C25H41N5 — CID 143595596

IUPAC7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1nc2c(c(N3CCN(C4CCCCC4)CC3)n1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C25H41N5/c1-3-7-21(8-4-1)19-28-13-11-23-24(12-14-28)26-20-27-25(23)30-17-15-29(16-18-30)22-9-5-2-6-10-22/h20-22H,1-19H2
InChIKeyQEQWLNZRGBTNMV-UHFFFAOYSA-N
MW411.64 g/mol
LogP3.91
Rot. Bonds4

About 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 143595596) has the molecular formula C25H41N5 and a molecular weight of 411.64 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID143595596
Molecular FormulaC25H41N5
Molecular Weight411.64 g/mol
Exact Mass411.34
IUPAC Name7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1nc2c(c(N3CCN(C4CCCCC4)CC3)n1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C25H41N5/c1-3-7-21(8-4-1)19-28-13-11-23-24(12-14-28)26-20-27-25(23)30-17-15-29(16-18-30)22-9-5-2-6-10-22/h20-22H,1-19H2
InChIKeyQEQWLNZRGBTNMV-UHFFFAOYSA-N
XLogP3.91
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 143595596) is 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is c1nc2c(c(N3CCN(C4CCCCC4)CC3)n1)CCN(CC1CCCCC1)CC2.
What is the InChIKey of 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is QEQWLNZRGBTNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5/c1-3-7-21(8-4-1)19-28-13-11-23-24(12-14-28)26-20-27-25(23)30-17-15-29(16-18-30)22-9-5-2-6-10-22/h20-22H,1-19H2.
What are the key properties of 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 411.64 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 143595596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).