N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine

C33H49FN4 — CID 134591466

IUPACN-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine
SMILESCCc1cccc(-c2cnc(N3CC(=NCCC(CCCC(C)(C)C)CCC4CCCCC4)C3)nc2)c1F
InChIInChI=1S/C33H49FN4/c1-5-27-14-9-15-30(31(27)34)28-21-36-32(37-22-28)38-23-29(24-38)35-20-18-26(13-10-19-33(2,3)4)17-16-25-11-7-6-8-12-25/h9,14-15,21-22,25-26H,5-8,10-13,16-20,23-24H2,1-4H3
InChIKeyAYJDSHVFBJWAMX-UHFFFAOYSA-N
MW520.78 g/mol
LogP8.69
Rot. Bonds12

About N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine

N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine (PubChem CID 134591466) has the molecular formula C33H49FN4 and a molecular weight of 520.78 g/mol. Its IUPAC name is N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine.

Molecular Properties

Compound NameN-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine
PubChem CID134591466
Molecular FormulaC33H49FN4
Molecular Weight520.78 g/mol
Exact Mass520.39
IUPAC NameN-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine
SMILESCCc1cccc(-c2cnc(N3CC(=NCCC(CCCC(C)(C)C)CCC4CCCCC4)C3)nc2)c1F
InChIInChI=1S/C33H49FN4/c1-5-27-14-9-15-30(31(27)34)28-21-36-32(37-22-28)38-23-29(24-38)35-20-18-26(13-10-19-33(2,3)4)17-16-25-11-7-6-8-12-25/h9,14-15,21-22,25-26H,5-8,10-13,16-20,23-24H2,1-4H3
InChIKeyAYJDSHVFBJWAMX-UHFFFAOYSA-N
XLogP8.69
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine?
The IUPAC name of N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine (CID 134591466) is N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine.
What is the SMILES notation for N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine?
The canonical SMILES for N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine is CCc1cccc(-c2cnc(N3CC(=NCCC(CCCC(C)(C)C)CCC4CCCCC4)C3)nc2)c1F.
What is the InChIKey of N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine?
The InChIKey is AYJDSHVFBJWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49FN4/c1-5-27-14-9-15-30(31(27)34)28-21-36-32(37-22-28)38-23-29(24-38)35-20-18-26(13-10-19-33(2,3)4)17-16-25-11-7-6-8-12-25/h9,14-15,21-22,25-26H,5-8,10-13,16-20,23-24H2,1-4H3.
What are the key properties of N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine?
N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine has a molecular weight of 520.78 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine is sourced from PubChem (CID 134591466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).