cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C21H31N5O — CID 59670204

IUPACcyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(C1CCC1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C21H31N5O/c27-20(16-3-1-4-16)25-9-7-17-15-22-21(23-19(17)8-10-25)26-13-11-24(12-14-26)18-5-2-6-18/h15-16,18H,1-14H2
InChIKeyNMBHWLMGOYCSAJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.88
Rot. Bonds3

About cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 59670204) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID59670204
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Namecyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(C1CCC1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C21H31N5O/c27-20(16-3-1-4-16)25-9-7-17-15-22-21(23-19(17)8-10-25)26-13-11-24(12-14-26)18-5-2-6-18/h15-16,18H,1-14H2
InChIKeyNMBHWLMGOYCSAJ-UHFFFAOYSA-N
XLogP1.88
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
CID 59670174
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
CID 59670363
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
CID 59670463
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 59670038
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone
CID 59670416
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methoxypropan-1-one
CID 59670065
2-(2-chlorophenyl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 59670372
(2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670525
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 59670212
(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 59670156
(3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670041
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone
CID 59670004

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 59670204) is cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is O=C(C1CCC1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is NMBHWLMGOYCSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c27-20(16-3-1-4-16)25-9-7-17-15-22-21(23-19(17)8-10-25)26-13-11-24(12-14-26)18-5-2-6-18/h15-16,18H,1-14H2.
What are the key properties of cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 369.51 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 59670204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).