[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate

C16H16BrF3N4O2 — CID 137351379

IUPAC[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1
InChIInChI=1S/C16H16BrF3N4O2/c17-9-5-8-7-22-15(24-13(8)12(6-9)16(18,19)20)23-10-1-3-11(4-2-10)26-14(21)25/h5-7,10-11H,1-4H2,(H2,21,25)(H,22,23,24)
InChIKeyBKGPBTSAOKSJMX-UHFFFAOYSA-N
MW433.23 g/mol
LogP4.23
Rot. Bonds3

About [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate

[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate (PubChem CID 137351379) has the molecular formula C16H16BrF3N4O2 and a molecular weight of 433.23 g/mol. Its IUPAC name is [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate
PubChem CID137351379
Molecular FormulaC16H16BrF3N4O2
Molecular Weight433.23 g/mol
Exact Mass432.04
IUPAC Name[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1
InChIInChI=1S/C16H16BrF3N4O2/c17-9-5-8-7-22-15(24-13(8)12(6-9)16(18,19)20)23-10-1-3-11(4-2-10)26-14(21)25/h5-7,10-11H,1-4H2,(H2,21,25)(H,22,23,24)
InChIKeyBKGPBTSAOKSJMX-UHFFFAOYSA-N
XLogP4.23
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate?
The IUPAC name of [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate (CID 137351379) is [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate.
What is the SMILES notation for [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate?
The canonical SMILES for [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate is NC(=O)OC1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.
What is the InChIKey of [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate?
The InChIKey is BKGPBTSAOKSJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O2/c17-9-5-8-7-22-15(24-13(8)12(6-9)16(18,19)20)23-10-1-3-11(4-2-10)26-14(21)25/h5-7,10-11H,1-4H2,(H2,21,25)(H,22,23,24).
What are the key properties of [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate?
[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate has a molecular weight of 433.23 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl] carbamate is sourced from PubChem (CID 137351379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).