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

C17H20N4O2 — CID 112907661

IUPACethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(NC3CC3)n2)cc1
InChIInChI=1S/C17H20N4O2/c1-3-23-16(22)12-4-6-13(7-5-12)19-15-10-11(2)18-17(21-15)20-14-8-9-14/h4-7,10,14H,3,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyFYZCQHQYABTFGV-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.28
Rot. Bonds6

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

ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112907661) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112907661
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(NC3CC3)n2)cc1
InChIInChI=1S/C17H20N4O2/c1-3-23-16(22)12-4-6-13(7-5-12)19-15-10-11(2)18-17(21-15)20-14-8-9-14/h4-7,10,14H,3,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyFYZCQHQYABTFGV-UHFFFAOYSA-N
XLogP3.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194298
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194251
ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913096
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112926026
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 659609
ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112923261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112907661) is ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(NC3CC3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is FYZCQHQYABTFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-23-16(22)12-4-6-13(7-5-12)19-15-10-11(2)18-17(21-15)20-14-8-9-14/h4-7,10,14H,3,8-9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112907661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).