2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C21H13F6N5 — CID 10151532

IUPAC2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C21H13F6N5/c1-11-30-16-9-12(18-15(20(22,23)24)3-2-8-28-18)4-6-14(16)19(31-11)32-13-5-7-17(29-10-13)21(25,26)27/h2-10H,1H3,(H,30,31,32)
InChIKeyJQQLLNDFVOPDAV-UHFFFAOYSA-N
MW449.36 g/mol
LogP6.18
Rot. Bonds3

About 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 10151532) has the molecular formula C21H13F6N5 and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID10151532
Molecular FormulaC21H13F6N5
Molecular Weight449.36 g/mol
Exact Mass449.11
IUPAC Name2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C21H13F6N5/c1-11-30-16-9-12(18-15(20(22,23)24)3-2-8-28-18)4-6-14(16)19(31-11)32-13-5-7-17(29-10-13)21(25,26)27/h2-10H,1H3,(H,30,31,32)
InChIKeyJQQLLNDFVOPDAV-UHFFFAOYSA-N
XLogP6.18
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 10151532) is 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is Cc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is JQQLLNDFVOPDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5/c1-11-30-16-9-12(18-15(20(22,23)24)3-2-8-28-18)4-6-14(16)19(31-11)32-13-5-7-17(29-10-13)21(25,26)27/h2-10H,1H3,(H,30,31,32).
What are the key properties of 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 449.36 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10151532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).