6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine

C23H19F3N4O2 — CID 21003498

IUPAC6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCOc1cc2nc(C(F)(F)F)nc(Nc3ccc(Cc4ccncc4)cc3)c2cc1OC
InChIInChI=1S/C23H19F3N4O2/c1-31-19-12-17-18(13-20(19)32-2)29-22(23(24,25)26)30-21(17)28-16-5-3-14(4-6-16)11-15-7-9-27-10-8-15/h3-10,12-13H,11H2,1-2H3,(H,28,29,30)
InChIKeyLEVYVXRLFQXREP-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.40
Rot. Bonds6

About 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine

6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 21003498) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID21003498
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCOc1cc2nc(C(F)(F)F)nc(Nc3ccc(Cc4ccncc4)cc3)c2cc1OC
InChIInChI=1S/C23H19F3N4O2/c1-31-19-12-17-18(13-20(19)32-2)29-22(23(24,25)26)30-21(17)28-16-5-3-14(4-6-16)11-15-7-9-27-10-8-15/h3-10,12-13H,11H2,1-2H3,(H,28,29,30)
InChIKeyLEVYVXRLFQXREP-UHFFFAOYSA-N
XLogP5.40
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003443
4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid
CID 21003513
N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
N-tert-butyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003434
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-methylpropan-1-ol
CID 110433148
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 117088064
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
N-(4-tert-butylphenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693257
N-cyclohexyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003381
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine (CID 21003498) is 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine is COc1cc2nc(C(F)(F)F)nc(Nc3ccc(Cc4ccncc4)cc3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is LEVYVXRLFQXREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-31-19-12-17-18(13-20(19)32-2)29-22(23(24,25)26)30-21(17)28-16-5-3-14(4-6-16)11-15-7-9-27-10-8-15/h3-10,12-13H,11H2,1-2H3,(H,28,29,30).
What are the key properties of 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine?
6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 440.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 21003498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).