2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid

C19H16F3N3O2 — CID 21003630

IUPAC2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
SMILESCc1ccc2nc(C(F)(F)F)nc(NC(Cc3ccccc3)C(=O)O)c2c1
InChIInChI=1S/C19H16F3N3O2/c1-11-7-8-14-13(9-11)16(25-18(24-14)19(20,21)22)23-15(17(26)27)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyLMYXLHNDEZHMJH-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.06
Rot. Bonds5

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

2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 21003630) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID21003630
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
SMILESCc1ccc2nc(C(F)(F)F)nc(NC(Cc3ccccc3)C(=O)O)c2c1
InChIInChI=1S/C19H16F3N3O2/c1-11-7-8-14-13(9-11)16(25-18(24-14)19(20,21)22)23-15(17(26)27)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyLMYXLHNDEZHMJH-UHFFFAOYSA-N
XLogP4.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485
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
3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 110430716
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
CID 21003737
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 5177568
2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876
N,6-dimethyl-2-(1,1,2,2-tetrafluoroethyl)quinazolin-4-amine
CID 79660032
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
2-amino-6-methyl-N-(1-phenylpropan-2-yl)quinazoline-4-carboxamide
CID 68502437

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid (CID 21003630) is 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid is Cc1ccc2nc(C(F)(F)F)nc(NC(Cc3ccccc3)C(=O)O)c2c1.
What is the InChIKey of 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is LMYXLHNDEZHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-11-7-8-14-13(9-11)16(25-18(24-14)19(20,21)22)23-15(17(26)27)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid?
2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 375.35 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 21003630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).