2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid

C13H10F3N3O4 — CID 21003236

IUPAC2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H10F3N3O4/c14-13(15,16)12-17-8-4-2-1-3-7(8)11(18-12)19(5-9(20)21)6-10(22)23/h1-4H,5-6H2,(H,20,21)(H,22,23)
InChIKeyOCPZPDRZODSNSG-UHFFFAOYSA-N
MW329.23 g/mol
LogP1.62
Rot. Bonds5

About 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid

2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid (PubChem CID 21003236) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid
PubChem CID21003236
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Name2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H10F3N3O4/c14-13(15,16)12-17-8-4-2-1-3-7(8)11(18-12)19(5-9(20)21)6-10(22)23/h1-4H,5-6H2,(H,20,21)(H,22,23)
InChIKeyOCPZPDRZODSNSG-UHFFFAOYSA-N
XLogP1.62
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 154834814
methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 172907338
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol
CID 21003212
2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid
CID 79264349
[2-(trifluoromethyl)quinazolin-4-yl]hydrazine
CID 1475464
N-ethyl-2-(trifluoromethyl)quinazolin-4-amine
CID 21003229
2-(trifluoromethyl)quinazoline-5-carboxylic acid
CID 140504349
2-[[8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 110433572
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
4-[bis(2-hydroxyethyl)amino]quinazoline-2-carboxylic acid
CID 63867719
(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308160

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid (CID 21003236) is 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid is O=C(O)CN(CC(=O)O)c1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid?
The InChIKey is OCPZPDRZODSNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c14-13(15,16)12-17-8-4-2-1-3-7(8)11(18-12)19(5-9(20)21)6-10(22)23/h1-4H,5-6H2,(H,20,21)(H,22,23).
What are the key properties of 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid?
2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid has a molecular weight of 329.23 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid is sourced from PubChem (CID 21003236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).