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

C18H22N4O2 — CID 112884279

IUPACethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(NC3CCCC3)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-2-24-17(23)13-7-9-15(10-8-13)21-18-19-12-11-16(22-18)20-14-5-3-4-6-14/h7-12,14H,2-6H2,1H3,(H2,19,20,21,22)
InChIKeyAEXBJSLMHGWIOG-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.75
Rot. Bonds6

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

ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112884279) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112884279
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nameethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(NC3CCCC3)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-2-24-17(23)13-7-9-15(10-8-13)21-18-19-12-11-16(22-18)20-14-5-3-4-6-14/h7-12,14H,2-6H2,1H3,(H2,19,20,21,22)
InChIKeyAEXBJSLMHGWIOG-UHFFFAOYSA-N
XLogP3.75
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
4-N-cycloheptyl-2-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899906
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
CID 109175107
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate (CID 112884279) is ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(NC3CCCC3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is AEXBJSLMHGWIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-24-17(23)13-7-9-15(10-8-13)21-18-19-12-11-16(22-18)20-14-5-3-4-6-14/h7-12,14H,2-6H2,1H3,(H2,19,20,21,22).
What are the key properties of ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112884279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).