methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

C21H21ClN4O2 — CID 118559249

IUPACmethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-13-16(4-3-5-17(13)22)18-12-19(26-21(23)25-18)24-11-10-14-6-8-15(9-7-14)20(27)28-2/h3-9,12H,10-11H2,1-2H3,(H3,23,24,25,26)
InChIKeyVZQDSHLVKOGHRD-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.13
Rot. Bonds6

About methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 118559249) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
PubChem CID118559249
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Namemethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-13-16(4-3-5-17(13)22)18-12-19(26-21(23)25-18)24-11-10-14-6-8-15(9-7-14)20(27)28-2/h3-9,12H,10-11H2,1-2H3,(H3,23,24,25,26)
InChIKeyVZQDSHLVKOGHRD-UHFFFAOYSA-N
XLogP4.13
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 118559249) is methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.
What is the InChIKey of methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The InChIKey is VZQDSHLVKOGHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-16(4-3-5-17(13)22)18-12-19(26-21(23)25-18)24-11-10-14-6-8-15(9-7-14)20(27)28-2/h3-9,12H,10-11H2,1-2H3,(H3,23,24,25,26).
What are the key properties of methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 396.88 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118559249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).