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

C16H18N4O2 — CID 112882454

IUPACethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(NC2CC2)n1
InChIInChI=1S/C16H18N4O2/c1-2-22-15(21)12-5-3-4-6-13(12)19-14-9-10-17-16(20-14)18-11-7-8-11/h3-6,9-11H,2,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyBQKUESDCWMVUGI-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.97
Rot. Bonds6

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

ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112882454) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112882454
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(NC2CC2)n1
InChIInChI=1S/C16H18N4O2/c1-2-22-15(21)12-5-3-4-6-13(12)19-14-9-10-17-16(20-14)18-11-7-8-11/h3-6,9-11H,2,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyBQKUESDCWMVUGI-UHFFFAOYSA-N
XLogP2.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112854860
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112896017
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate (CID 112882454) is ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(NC2CC2)n1.
What is the InChIKey of ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is BQKUESDCWMVUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-22-15(21)12-5-3-4-6-13(12)19-14-9-10-17-16(20-14)18-11-7-8-11/h3-6,9-11H,2,7-8H2,1H3,(H2,17,18,19,20).
What are the key properties of ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 298.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112882454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).