8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine

C28H28F3N3 — CID 121402825

IUPAC8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCc1cccc2c(NCCCC(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C28H28F3N3/c1-18(2)9-8-14-32-27-24-13-7-10-19(3)25(24)33-26(34-27)22-15-21(20-11-5-4-6-12-20)16-23(17-22)28(29,30)31/h4-7,10-13,15-18H,8-9,14H2,1-3H3,(H,32,33,34)
InChIKeyYCTXZWAKNIXCPI-UHFFFAOYSA-N
MW463.55 g/mol
LogP8.14
Rot. Bonds7

About 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine

8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 121402825) has the molecular formula C28H28F3N3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID121402825
Molecular FormulaC28H28F3N3
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCc1cccc2c(NCCCC(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C28H28F3N3/c1-18(2)9-8-14-32-27-24-13-7-10-19(3)25(24)33-26(34-27)22-15-21(20-11-5-4-6-12-20)16-23(17-22)28(29,30)31/h4-7,10-13,15-18H,8-9,14H2,1-3H3,(H,32,33,34)
InChIKeyYCTXZWAKNIXCPI-UHFFFAOYSA-N
XLogP8.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 121402825) is 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine is Cc1cccc2c(NCCCC(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is YCTXZWAKNIXCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3/c1-18(2)9-8-14-32-27-24-13-7-10-19(3)25(24)33-26(34-27)22-15-21(20-11-5-4-6-12-20)16-23(17-22)28(29,30)31/h4-7,10-13,15-18H,8-9,14H2,1-3H3,(H,32,33,34).
What are the key properties of 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine?
8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 463.55 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 121402825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).