2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C25H23F3N4 — CID 11419180

IUPAC2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(C(F)(F)F)cc2)nc(C(C)(C)C)nc1-c1ccc2cccnc2c1
InChIInChI=1S/C25H23F3N4/c1-15-21(17-8-7-16-6-5-13-29-20(16)14-17)31-23(24(2,3)4)32-22(15)30-19-11-9-18(10-12-19)25(26,27)28/h5-14H,1-4H3,(H,30,31,32)
InChIKeyBXQHTFKCAGHXAU-UHFFFAOYSA-N
MW436.48 g/mol
LogP7.06
Rot. Bonds3

About 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 11419180) has the molecular formula C25H23F3N4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID11419180
Molecular FormulaC25H23F3N4
Molecular Weight436.48 g/mol
Exact Mass436.19
IUPAC Name2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(C(F)(F)F)cc2)nc(C(C)(C)C)nc1-c1ccc2cccnc2c1
InChIInChI=1S/C25H23F3N4/c1-15-21(17-8-7-16-6-5-13-29-20(16)14-17)31-23(24(2,3)4)32-22(15)30-19-11-9-18(10-12-19)25(26,27)28/h5-14H,1-4H3,(H,30,31,32)
InChIKeyBXQHTFKCAGHXAU-UHFFFAOYSA-N
XLogP7.06
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 11419180) is 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is Cc1c(Nc2ccc(C(F)(F)F)cc2)nc(C(C)(C)C)nc1-c1ccc2cccnc2c1.
What is the InChIKey of 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is BXQHTFKCAGHXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4/c1-15-21(17-8-7-16-6-5-13-29-20(16)14-17)31-23(24(2,3)4)32-22(15)30-19-11-9-18(10-12-19)25(26,27)28/h5-14H,1-4H3,(H,30,31,32).
What are the key properties of 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 436.48 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11419180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).