2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid

C20H18F3N3O4 — CID 21003485

IUPAC2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
SMILESCOc1cc2nc(C(F)(F)F)nc(NC(Cc3ccccc3)C(=O)O)c2cc1OC
InChIInChI=1S/C20H18F3N3O4/c1-29-15-9-12-13(10-16(15)30-2)25-19(20(21,22)23)26-17(12)24-14(18(27)28)8-11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFWZLQAMAHCAVIW-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.77
Rot. Bonds7

About 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid

2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 21003485) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID21003485
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
SMILESCOc1cc2nc(C(F)(F)F)nc(NC(Cc3ccccc3)C(=O)O)c2cc1OC
InChIInChI=1S/C20H18F3N3O4/c1-29-15-9-12-13(10-16(15)30-2)25-19(20(21,22)23)26-17(12)24-14(18(27)28)8-11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFWZLQAMAHCAVIW-UHFFFAOYSA-N
XLogP3.77
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-3-phenylpropanoic acid
CID 22693097
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21003476
2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003630
N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
CID 21003737
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
2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 21003561
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 21003732

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid (CID 21003485) is 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid is COc1cc2nc(C(F)(F)F)nc(NC(Cc3ccccc3)C(=O)O)c2cc1OC.
What is the InChIKey of 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is FWZLQAMAHCAVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-29-15-9-12-13(10-16(15)30-2)25-19(20(21,22)23)26-17(12)24-14(18(27)28)8-11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid?
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 421.38 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 21003485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).