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

C17H20N4O2 — CID 112884257

IUPACmethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(NC3CCCC3)n2)cc1
InChIInChI=1S/C17H20N4O2/c1-23-16(22)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H2,18,19,20,21)
InChIKeyZCJXXFHOJVCTPN-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.36
Rot. Bonds5

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

methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112884257) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112884257
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Namemethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(NC3CCCC3)n2)cc1
InChIInChI=1S/C17H20N4O2/c1-23-16(22)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H2,18,19,20,21)
InChIKeyZCJXXFHOJVCTPN-UHFFFAOYSA-N
XLogP3.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
4-N-cycloheptyl-2-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899906
methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate (CID 112884257) is methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(NC3CCCC3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is ZCJXXFHOJVCTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-23-16(22)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112884257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).