3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid

C12H15F3N4O2 — CID 82192924

IUPAC3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid
SMILESCN1CCc2nc(NCCC(=O)O)nc(C(F)(F)F)c2C1
InChIInChI=1S/C12H15F3N4O2/c1-19-5-3-8-7(6-19)10(12(13,14)15)18-11(17-8)16-4-2-9(20)21/h2-6H2,1H3,(H,20,21)(H,16,17,18)
InChIKeyKAPUAHANHFGGLT-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.37
Rot. Bonds4

About 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid

3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 82192924) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid
PubChem CID82192924
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid
SMILESCN1CCc2nc(NCCC(=O)O)nc(C(F)(F)F)c2C1
InChIInChI=1S/C12H15F3N4O2/c1-19-5-3-8-7(6-19)10(12(13,14)15)18-11(17-8)16-4-2-9(20)21/h2-6H2,1H3,(H,20,21)(H,16,17,18)
InChIKeyKAPUAHANHFGGLT-UHFFFAOYSA-N
XLogP1.37
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
CID 56869921
4-methyl-6-propan-2-yl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 118744107
2,4-Dichloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine 2,2,2-trifluoroacetate
CID 44118288
4-Prop-1-en-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 138635957
4-Cyclopropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 138636044
4-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 140626446
4-Chloro-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 175873513
5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidine 2,2,2-trifluoroacetate
CID 56845402
2-Amino-6-ethoxycarbonyl-5,6,7,8-tetrahydro-4-(trifluoromethyl)pyrido-[4,3-D]-pyrimidine
CID 57361087
4-(trifluoromethyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
CID 57365189
2-Methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 57374629
1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one
CID 71696043

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid (CID 82192924) is 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid is CN1CCc2nc(NCCC(=O)O)nc(C(F)(F)F)c2C1.
What is the InChIKey of 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is KAPUAHANHFGGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-19-5-3-8-7(6-19)10(12(13,14)15)18-11(17-8)16-4-2-9(20)21/h2-6H2,1H3,(H,20,21)(H,16,17,18).
What are the key properties of 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid?
3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 304.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 82192924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).