ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride

C14H17ClN4O2 — CID 71786088

IUPACethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1.Cl
InChIInChI=1S/C14H16N4O2.ClH/c1-3-20-13(19)10-4-6-11(7-5-10)17-14-16-9(2)8-12(15)18-14;/h4-8H,3H2,1-2H3,(H3,15,16,17,18);1H
InChIKeyJDEDDYDONGJLHW-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.71
Rot. Bonds4

About ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride

ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride (PubChem CID 71786088) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
PubChem CID71786088
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Nameethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1.Cl
InChIInChI=1S/C14H16N4O2.ClH/c1-3-20-13(19)10-4-6-11(7-5-10)17-14-16-9(2)8-12(15)18-14;/h4-8H,3H2,1-2H3,(H3,15,16,17,18);1H
InChIKeyJDEDDYDONGJLHW-UHFFFAOYSA-N
XLogP2.71
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109321533
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112932104
ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112919225
ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
CID 86729978
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112920394
2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108796609

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride (CID 71786088) is ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride is CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1.Cl.
What is the InChIKey of ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride?
The InChIKey is JDEDDYDONGJLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2.ClH/c1-3-20-13(19)10-4-6-11(7-5-10)17-14-16-9(2)8-12(15)18-14;/h4-8H,3H2,1-2H3,(H3,15,16,17,18);1H.
What are the key properties of ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride?
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride has a molecular weight of 308.77 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride is sourced from PubChem (CID 71786088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).