2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid

C15H16F3N3O3 — CID 21003732

IUPAC2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c(NC(C(=O)O)C(C)C)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C15H16F3N3O3/c1-7(2)11(13(22)23)20-12-9-5-4-8(24-3)6-10(9)19-14(21-12)15(16,17)18/h4-7,11H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyQBHNOTPUMWTIMP-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.18
Rot. Bonds5

About 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid

2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 21003732) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
PubChem CID21003732
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c(NC(C(=O)O)C(C)C)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C15H16F3N3O3/c1-7(2)11(13(22)23)20-12-9-5-4-8(24-3)6-10(9)19-14(21-12)15(16,17)18/h4-7,11H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyQBHNOTPUMWTIMP-UHFFFAOYSA-N
XLogP3.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
CID 21003737
6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21003748
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-methylpropan-1-ol
CID 110433067
7-methoxy-N-(2-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003694
N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 110431380
2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
CID 21003786
7-methoxy-N-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinazolin-4-amine
CID 110435775
7-methoxy-N-[(4-methylphenyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 110431386
7-methoxy-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 7719355
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-nitrophenol
CID 21003723
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485

Frequently Asked Questions

What is the IUPAC name of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid (CID 21003732) is 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid is COc1ccc2c(NC(C(=O)O)C(C)C)nc(C(F)(F)F)nc2c1.
What is the InChIKey of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid?
The InChIKey is QBHNOTPUMWTIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-7(2)11(13(22)23)20-12-9-5-4-8(24-3)6-10(9)19-14(21-12)15(16,17)18/h4-7,11H,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid?
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 343.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 21003732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).