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

C19H16F3N3O4 — CID 21003534

IUPAC4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESCOc1cc2nc(C(F)(F)F)nc(NCc3ccc(C(=O)O)cc3)c2cc1OC
InChIInChI=1S/C19H16F3N3O4/c1-28-14-7-12-13(8-15(14)29-2)24-18(19(20,21)22)25-16(12)23-9-10-3-5-11(6-4-10)17(26)27/h3-8H,9H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyMIXXIUNICLQOBZ-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.98
Rot. Bonds6

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

4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid (PubChem CID 21003534) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
PubChem CID21003534
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESCOc1cc2nc(C(F)(F)F)nc(NCc3ccc(C(=O)O)cc3)c2cc1OC
InChIInChI=1S/C19H16F3N3O4/c1-28-14-7-12-13(8-15(14)29-2)24-18(19(20,21)22)25-16(12)23-9-10-3-5-11(6-4-10)17(26)27/h3-8H,9H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyMIXXIUNICLQOBZ-UHFFFAOYSA-N
XLogP3.98
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 22222239
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485
4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
CID 70036120
N-tert-butyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003434
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-methylpropan-1-ol
CID 110433148
4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid
CID 21003513
7-methoxy-N-[(4-methylphenyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 110431386
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21003476
6,7-dimethoxy-N-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003457
6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 21003498
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944

Frequently Asked Questions

What is the IUPAC name of 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid (CID 21003534) is 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid is COc1cc2nc(C(F)(F)F)nc(NCc3ccc(C(=O)O)cc3)c2cc1OC.
What is the InChIKey of 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is MIXXIUNICLQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-28-14-7-12-13(8-15(14)29-2)24-18(19(20,21)22)25-16(12)23-9-10-3-5-11(6-4-10)17(26)27/h3-8H,9H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid?
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 407.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 21003534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).