2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C24H18F6N4O — CID 87779877

IUPAC2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOC(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C24H18F6N4O/c1-13(35-2)21-33-19-12-14(20-18(24(28,29)30)4-3-11-31-20)5-10-17(19)22(34-21)32-16-8-6-15(7-9-16)23(25,26)27/h3-13H,1-2H3,(H,32,33,34)
InChIKeyNEVUNRFPINBSCG-UHFFFAOYSA-N
MW492.42 g/mol
LogP7.18
Rot. Bonds5

About 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 87779877) has the molecular formula C24H18F6N4O and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID87779877
Molecular FormulaC24H18F6N4O
Molecular Weight492.42 g/mol
Exact Mass492.14
IUPAC Name2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOC(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C24H18F6N4O/c1-13(35-2)21-33-19-12-14(20-18(24(28,29)30)4-3-11-31-20)5-10-17(19)22(34-21)32-16-8-6-15(7-9-16)23(25,26)27/h3-13H,1-2H3,(H,32,33,34)
InChIKeyNEVUNRFPINBSCG-UHFFFAOYSA-N
XLogP7.18
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 87779877) is 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is COC(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is NEVUNRFPINBSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O/c1-13(35-2)21-33-19-12-14(20-18(24(28,29)30)4-3-11-31-20)5-10-17(19)22(34-21)32-16-8-6-15(7-9-16)23(25,26)27/h3-13H,1-2H3,(H,32,33,34).
What are the key properties of 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 492.42 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 87779877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).