3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid

C12H14F3N3O2 — CID 82192922

IUPAC3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10-7-3-1-2-4-8(7)17-11(18-10)16-6-5-9(19)20/h1-6H2,(H,19,20)(H,16,17,18)
InChIKeyLVKQUMGJKHTVCK-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.26
Rot. Bonds4

About 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid

3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid (PubChem CID 82192922) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid
PubChem CID82192922
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10-7-3-1-2-4-8(7)17-11(18-10)16-6-5-9(19)20/h1-6H2,(H,19,20)(H,16,17,18)
InChIKeyLVKQUMGJKHTVCK-UHFFFAOYSA-N
XLogP2.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid with MolForge

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Related Compounds

2-{[6-Methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]amino}ethanol
CID 2941817
4-[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
CID 56869921
N-(2-(4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl)acetamide
CID 71797100
4-Cyclopropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 138636044
2-[[(6R)-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethanol
CID 7106517
2-[[(6S)-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]ethanol
CID 7106518
N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]acetamide
CID 24827742
1-[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-diazepan-5-one
CID 50967190
N-[2-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]acetamide
CID 53431716
3,3,3-Trifluoro-2-methyl-2-(5,6,7,8-tetrahydroquinazolin-4-ylamino)propanoic acid
CID 80233918
N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethane-1,2-diamine
CID 82191507
N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine
CID 82191642

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid (CID 82192922) is 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid?
The InChIKey is LVKQUMGJKHTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)10-7-3-1-2-4-8(7)17-11(18-10)16-6-5-9(19)20/h1-6H2,(H,19,20)(H,16,17,18).
What are the key properties of 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid?
3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid has a molecular weight of 289.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid is sourced from PubChem (CID 82192922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).