4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid

C18H14F3N3O5 — CID 21003513

IUPAC4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid
SMILESCOc1cc2nc(C(F)(F)F)nc(Nc3ccc(C(=O)O)c(O)c3)c2cc1OC
InChIInChI=1S/C18H14F3N3O5/c1-28-13-6-10-11(7-14(13)29-2)23-17(18(19,20)21)24-15(10)22-8-3-4-9(16(26)27)12(25)5-8/h3-7,25H,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyIECDRKQWVCFZIE-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.81
Rot. Bonds5

About 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid

4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid (PubChem CID 21003513) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid
PubChem CID21003513
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid
SMILESCOc1cc2nc(C(F)(F)F)nc(Nc3ccc(C(=O)O)c(O)c3)c2cc1OC
InChIInChI=1S/C18H14F3N3O5/c1-28-13-6-10-11(7-14(13)29-2)23-17(18(19,20)21)24-15(10)22-8-3-4-9(16(26)27)12(25)5-8/h3-7,25H,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyIECDRKQWVCFZIE-UHFFFAOYSA-N
XLogP3.81
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid with MolForge

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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]methyl]benzoic acid
CID 21003534
6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 21003498
N-tert-butyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003434
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21003476
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485
N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-methylpropan-1-ol
CID 110433148
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
N-cyclohexyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003381
2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 21003561
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700

Frequently Asked Questions

What is the IUPAC name of 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid (CID 21003513) is 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid is COc1cc2nc(C(F)(F)F)nc(Nc3ccc(C(=O)O)c(O)c3)c2cc1OC.
What is the InChIKey of 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is IECDRKQWVCFZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c1-28-13-6-10-11(7-14(13)29-2)23-17(18(19,20)21)24-15(10)22-8-3-4-9(16(26)27)12(25)5-8/h3-7,25H,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid?
4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 409.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 21003513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).