2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C23H16F6N4O — CID 10367774

IUPAC2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H16F6N4O/c1-34-12-19-32-18-11-13(20-17(23(27,28)29)3-2-10-30-20)4-9-16(18)21(33-19)31-15-7-5-14(6-8-15)22(24,25)26/h2-11H,12H2,1H3,(H,31,32,33)
InChIKeyAUMMEWJHZYQLQC-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.62
Rot. Bonds5

About 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 10367774) has the molecular formula C23H16F6N4O and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID10367774
Molecular FormulaC23H16F6N4O
Molecular Weight478.40 g/mol
Exact Mass478.12
IUPAC Name2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H16F6N4O/c1-34-12-19-32-18-11-13(20-17(23(27,28)29)3-2-10-30-20)4-9-16(18)21(33-19)31-15-7-5-14(6-8-15)22(24,25)26/h2-11H,12H2,1H3,(H,31,32,33)
InChIKeyAUMMEWJHZYQLQC-UHFFFAOYSA-N
XLogP6.62
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 10367774) is 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is AUMMEWJHZYQLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O/c1-34-12-19-32-18-11-13(20-17(23(27,28)29)3-2-10-30-20)4-9-16(18)21(33-19)31-15-7-5-14(6-8-15)22(24,25)26/h2-11H,12H2,1H3,(H,31,32,33).
What are the key properties of 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 478.40 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10367774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).