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

C16H18N4O2 — CID 112854860

IUPACethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(NC2CC2)ncn1
InChIInChI=1S/C16H18N4O2/c1-2-22-16(21)12-5-3-4-6-13(12)20-15-9-14(17-10-18-15)19-11-7-8-11/h3-6,9-11H,2,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyIWKWFLYILQSZEH-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.97
Rot. Bonds6

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

ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112854860) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112854860
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(NC2CC2)ncn1
InChIInChI=1S/C16H18N4O2/c1-2-22-16(21)12-5-3-4-6-13(12)20-15-9-14(17-10-18-15)19-11-7-8-11/h3-6,9-11H,2,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyIWKWFLYILQSZEH-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

methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112855434
ethyl 2-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863557
4-N-cyclopropyl-6-N-(2-ethylphenyl)pyrimidine-4,6-diamine
CID 112854775
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
CID 109175109
ethyl 2-[[6-(cyclopropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109110175
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate (CID 112854860) is ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(NC2CC2)ncn1.
What is the InChIKey of ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IWKWFLYILQSZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-22-16(21)12-5-3-4-6-13(12)20-15-9-14(17-10-18-15)19-11-7-8-11/h3-6,9-11H,2,7-8H2,1H3,(H2,17,18,19,20).
What are the key properties of ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(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-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112854860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).