N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C24H21F3N4 — CID 10194643

IUPACN-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C24H21F3N4/c1-23(2,3)16-7-9-17(10-8-16)31-22-18-11-6-15(13-20(18)29-14-30-22)21-19(24(25,26)27)5-4-12-28-21/h4-14H,1-3H3,(H,29,30,31)
InChIKeyRXRYUCSWVNXEHU-UHFFFAOYSA-N
MW422.45 g/mol
LogP6.75
Rot. Bonds3

About N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 10194643) has the molecular formula C24H21F3N4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID10194643
Molecular FormulaC24H21F3N4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C24H21F3N4/c1-23(2,3)16-7-9-17(10-8-16)31-22-18-11-6-15(13-20(18)29-14-30-22)21-19(24(25,26)27)5-4-12-28-21/h4-14H,1-3H3,(H,29,30,31)
InChIKeyRXRYUCSWVNXEHU-UHFFFAOYSA-N
XLogP6.75
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 10194643) is N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is RXRYUCSWVNXEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4/c1-23(2,3)16-7-9-17(10-8-16)31-22-18-11-6-15(13-20(18)29-14-30-22)21-19(24(25,26)27)5-4-12-28-21/h4-14H,1-3H3,(H,29,30,31).
What are the key properties of N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 422.45 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10194643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).