2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C22H15F6N5O — CID 22030173

IUPAC2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(C(F)(F)F)cn2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C22H15F6N5O/c1-34-11-18-31-16-9-12(19-15(22(26,27)28)3-2-8-29-19)4-6-14(16)20(33-18)32-17-7-5-13(10-30-17)21(23,24)25/h2-10H,11H2,1H3,(H,30,31,32,33)
InChIKeyDGOMZWWTBMNQBA-UHFFFAOYSA-N
MW479.38 g/mol
LogP6.01
Rot. Bonds5

About 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030173) has the molecular formula C22H15F6N5O and a molecular weight of 479.38 g/mol. Its IUPAC name is 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030173
Molecular FormulaC22H15F6N5O
Molecular Weight479.38 g/mol
Exact Mass479.12
IUPAC Name2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(C(F)(F)F)cn2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C22H15F6N5O/c1-34-11-18-31-16-9-12(19-15(22(26,27)28)3-2-8-29-19)4-6-14(16)20(33-18)32-17-7-5-13(10-30-17)21(23,24)25/h2-10H,11H2,1H3,(H,30,31,32,33)
InChIKeyDGOMZWWTBMNQBA-UHFFFAOYSA-N
XLogP6.01
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030173) is 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is COCc1nc(Nc2ccc(C(F)(F)F)cn2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is DGOMZWWTBMNQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O/c1-34-11-18-31-16-9-12(19-15(22(26,27)28)3-2-8-29-19)4-6-14(16)20(33-18)32-17-7-5-13(10-30-17)21(23,24)25/h2-10H,11H2,1H3,(H,30,31,32,33).
What are the key properties of 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 479.38 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).