4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid

C16H20N4O2 — CID 122064162

IUPAC4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid
SMILESCc1nnc(NC(CCC(=O)O)Cc2ccccc2)nc1C
InChIInChI=1S/C16H20N4O2/c1-11-12(2)19-20-16(17-11)18-14(8-9-15(21)22)10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3,(H,21,22)(H,17,18,20)
InChIKeyIAGBESQANUBYBA-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.38
Rot. Bonds7

About 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid

4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid (PubChem CID 122064162) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid
PubChem CID122064162
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid
SMILESCc1nnc(NC(CCC(=O)O)Cc2ccccc2)nc1C
InChIInChI=1S/C16H20N4O2/c1-11-12(2)19-20-16(17-11)18-14(8-9-15(21)22)10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3,(H,21,22)(H,17,18,20)
InChIKeyIAGBESQANUBYBA-UHFFFAOYSA-N
XLogP2.38
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-phenylpentanoic acid
CID 122064193
4-[(2-methylpyrimidin-4-yl)amino]-5-phenylpentanoic acid
CID 122064202
(4R)-5-phenyl-4-(propan-2-ylamino)pentanoic acid
CID 155468055
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-5-phenylpentanoic acid
CID 122064209
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122003736
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
CID 122064259
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[(2-methyl-3-phenylpropyl)amino]-5-phenylpentanoic acid
CID 122045966
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-5-phenylpentanoic acid
CID 122045697
4-[(3-fluoro-2-pyridinyl)amino]-5-phenylpentanoic acid
CID 122064301

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid (CID 122064162) is 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid is Cc1nnc(NC(CCC(=O)O)Cc2ccccc2)nc1C.
What is the InChIKey of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid?
The InChIKey is IAGBESQANUBYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11-12(2)19-20-16(17-11)18-14(8-9-15(21)22)10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3,(H,21,22)(H,17,18,20).
What are the key properties of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid?
4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122064162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).