prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate

C16H15N3O2 — CID 82534226

IUPACprop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate
SMILESC#CCOC(=O)c1cccc(Nc2nccc(C)c2N)c1
InChIInChI=1S/C16H15N3O2/c1-3-9-21-16(20)12-5-4-6-13(10-12)19-15-14(17)11(2)7-8-18-15/h1,4-8,10H,9,17H2,2H3,(H,18,19)
InChIKeyWVXKJTLHZSVSLK-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.51
Rot. Bonds4

About prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate

prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate (PubChem CID 82534226) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate
PubChem CID82534226
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Nameprop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate
SMILESC#CCOC(=O)c1cccc(Nc2nccc(C)c2N)c1
InChIInChI=1S/C16H15N3O2/c1-3-9-21-16(20)12-5-4-6-13(10-12)19-15-14(17)11(2)7-8-18-15/h1,4-8,10H,9,17H2,2H3,(H,18,19)
InChIKeyWVXKJTLHZSVSLK-UHFFFAOYSA-N
XLogP2.51
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 4-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate
CID 82534227
2-N-(3-ethylphenyl)-4-methylpyridine-2,3-diamine
CID 20714444
prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
CID 82534190
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82534103
prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate
CID 82534175
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152054
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate?
The IUPAC name of prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate (CID 82534226) is prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate.
What is the SMILES notation for prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate?
The canonical SMILES for prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate is C#CCOC(=O)c1cccc(Nc2nccc(C)c2N)c1.
What is the InChIKey of prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate?
The InChIKey is WVXKJTLHZSVSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-9-21-16(20)12-5-4-6-13(10-12)19-15-14(17)11(2)7-8-18-15/h1,4-8,10H,9,17H2,2H3,(H,18,19).
What are the key properties of prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate?
prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate has a molecular weight of 281.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 82534226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).