2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid

C12H14F3N3O2 — CID 91926558

IUPAC2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid
SMILESCN(CC(=O)O)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H14F3N3O2/c1-18(6-9(19)20)11-16-8-5-3-2-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3,(H,19,20)
InChIKeyAUJQXHQOWJGQJV-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.89
Rot. Bonds3

About 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid

2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid (PubChem CID 91926558) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid
PubChem CID91926558
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid
SMILESCN(CC(=O)O)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H14F3N3O2/c1-18(6-9(19)20)11-16-8-5-3-2-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3,(H,19,20)
InChIKeyAUJQXHQOWJGQJV-UHFFFAOYSA-N
XLogP1.89
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid (CID 91926558) is 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid is CN(CC(=O)O)c1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid?
The InChIKey is AUJQXHQOWJGQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-18(6-9(19)20)11-16-8-5-3-2-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3,(H,19,20).
What are the key properties of 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid?
2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid has a molecular weight of 289.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid is sourced from PubChem (CID 91926558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).