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

C23H29Cl2N5 — CID 59670158

IUPAC4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESClc1ccc(CN2CCc3ncnc(N4CCN(C5CCC5)CC4)c3CC2)c(Cl)c1
InChIInChI=1S/C23H29Cl2N5/c24-18-5-4-17(21(25)14-18)15-28-8-6-20-22(7-9-28)26-16-27-23(20)30-12-10-29(11-13-30)19-2-1-3-19/h4-5,14,16,19H,1-3,6-13,15H2
InChIKeyURZOUIAKIHAHCD-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.06
Rot. Bonds4

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

4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 59670158) has the molecular formula C23H29Cl2N5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID59670158
Molecular FormulaC23H29Cl2N5
Molecular Weight446.43 g/mol
Exact Mass445.18
IUPAC Name4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESClc1ccc(CN2CCc3ncnc(N4CCN(C5CCC5)CC4)c3CC2)c(Cl)c1
InChIInChI=1S/C23H29Cl2N5/c24-18-5-4-17(21(25)14-18)15-28-8-6-20-22(7-9-28)26-16-27-23(20)30-12-10-29(11-13-30)19-2-1-3-19/h4-5,14,16,19H,1-3,6-13,15H2
InChIKeyURZOUIAKIHAHCD-UHFFFAOYSA-N
XLogP4.06
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 59670158) is 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Clc1ccc(CN2CCc3ncnc(N4CCN(C5CCC5)CC4)c3CC2)c(Cl)c1.
What is the InChIKey of 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is URZOUIAKIHAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5/c24-18-5-4-17(21(25)14-18)15-28-8-6-20-22(7-9-28)26-16-27-23(20)30-12-10-29(11-13-30)19-2-1-3-19/h4-5,14,16,19H,1-3,6-13,15H2.
What are the key properties of 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 446.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 59670158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).