methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate

C17H21N5O2 — CID 3013245

IUPACmethyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC/N=C(\N)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C17H21N5O2/c1-11-10-12(2)21-17(20-11)22-16(18)19-9-8-13-4-6-14(7-5-13)15(23)24-3/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22)
InChIKeyQJGDMKPAWIAHST-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.85
Rot. Bonds5

About methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate

methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate (PubChem CID 3013245) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate
PubChem CID3013245
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Namemethyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC/N=C(\N)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C17H21N5O2/c1-11-10-12(2)21-17(20-11)22-16(18)19-9-8-13-4-6-14(7-5-13)15(23)24-3/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22)
InChIKeyQJGDMKPAWIAHST-UHFFFAOYSA-N
XLogP1.85
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate with MolForge

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Related Compounds

Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11152240
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
dimethyl 5-{2-[(4,6-dimethyl-2-pyrimidinyl)amino]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}isophthalate
CID 1267183
Methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
CID 45486361
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
Ethyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734456
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
CID 44532427
Ethyl 4-[(2,4-diamino-7,8-dihydropteridin-6-yl)methylamino]benzoate
CID 273235
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate (CID 3013245) is methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate is COC(=O)c1ccc(CC/N=C(\N)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate?
The InChIKey is QJGDMKPAWIAHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-10-12(2)21-17(20-11)22-16(18)19-9-8-13-4-6-14(7-5-13)15(23)24-3/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22).
What are the key properties of methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate?
methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate has a molecular weight of 327.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate is sourced from PubChem (CID 3013245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).