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

C15H16F3N3O3S — CID 21003737

IUPAC2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc2c(NC(CCSC)C(=O)O)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C15H16F3N3O3S/c1-24-8-3-4-9-11(7-8)20-14(15(16,17)18)21-12(9)19-10(13(22)23)5-6-25-2/h3-4,7,10H,5-6H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyBMRHLLJBACKOFT-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.28
Rot. Bonds7

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

2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 21003737) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID21003737
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc2c(NC(CCSC)C(=O)O)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C15H16F3N3O3S/c1-24-8-3-4-9-11(7-8)20-14(15(16,17)18)21-12(9)19-10(13(22)23)5-6-25-2/h3-4,7,10H,5-6H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyBMRHLLJBACKOFT-UHFFFAOYSA-N
XLogP3.28
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 21003732
4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 110431200
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21003476
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
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485
7-methoxy-N-(2-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003694
2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
CID 21003786
N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 110431380
7-methoxy-N-[(4-methylphenyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 110431386
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555

Frequently Asked Questions

What is the IUPAC name of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid (CID 21003737) is 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid is COc1ccc2c(NC(CCSC)C(=O)O)nc(C(F)(F)F)nc2c1.
What is the InChIKey of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BMRHLLJBACKOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-24-8-3-4-9-11(7-8)20-14(15(16,17)18)21-12(9)19-10(13(22)23)5-6-25-2/h3-4,7,10H,5-6H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid?
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 375.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 21003737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).