ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate

C27H29F3N4O2 — CID 166734923

IUPACethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cc3c(NCc4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)CC1
InChIInChI=1S/C27H29F3N4O2/c1-4-36-26(35)19-7-5-18(6-8-19)22-13-23-24(9-15(22)2)33-16(3)34-25(23)32-14-17-10-20(27(28,29)30)12-21(31)11-17/h5,9-13,19H,4,6-8,14,31H2,1-3H3,(H,32,33,34)
InChIKeyDYYNWCVACKPAQY-UHFFFAOYSA-N
MW498.55 g/mol
LogP6.21
Rot. Bonds6

About ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate

ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 166734923) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate
PubChem CID166734923
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Nameethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cc3c(NCc4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)CC1
InChIInChI=1S/C27H29F3N4O2/c1-4-36-26(35)19-7-5-18(6-8-19)22-13-23-24(9-15(22)2)33-16(3)34-25(23)32-14-17-10-20(27(28,29)30)12-21(31)11-17/h5,9-13,19H,4,6-8,14,31H2,1-3H3,(H,32,33,34)
InChIKeyDYYNWCVACKPAQY-UHFFFAOYSA-N
XLogP6.21
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate (CID 166734923) is ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cc3c(NCc4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)CC1.
What is the InChIKey of ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is DYYNWCVACKPAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-4-36-26(35)19-7-5-18(6-8-19)22-13-23-24(9-15(22)2)33-16(3)34-25(23)32-14-17-10-20(27(28,29)30)12-21(31)11-17/h5,9-13,19H,4,6-8,14,31H2,1-3H3,(H,32,33,34).
What are the key properties of ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate?
ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 498.55 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 166734923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).