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

C17H20N4O2 — CID 112907534

IUPACethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(NC2CC2)n1
InChIInChI=1S/C17H20N4O2/c1-3-23-16(22)13-6-4-5-7-14(13)20-17-18-11(2)10-15(21-17)19-12-8-9-12/h4-7,10,12H,3,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyTYTVEMUQNPXNID-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.28
Rot. Bonds6

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

ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112907534) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112907534
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(NC2CC2)n1
InChIInChI=1S/C17H20N4O2/c1-3-23-16(22)13-6-4-5-7-14(13)20-17-18-11(2)10-15(21-17)19-12-8-9-12/h4-7,10,12H,3,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyTYTVEMUQNPXNID-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112854860
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918054
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112920021
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109321902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112907534) is ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(C)cc(NC2CC2)n1.
What is the InChIKey of ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is TYTVEMUQNPXNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-23-16(22)13-6-4-5-7-14(13)20-17-18-11(2)10-15(21-17)19-12-8-9-12/h4-7,10,12H,3,8-9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-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 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112907534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).