methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate

C15H14ClN5O2 — CID 169490978

IUPACmethyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate
SMILESCNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20)
InChIKeyXVYLJBSLJNNBSX-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate

methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate (PubChem CID 169490978) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate
PubChem CID169490978
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Namemethyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate
SMILESCNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20)
InChIKeyXVYLJBSLJNNBSX-UHFFFAOYSA-N
XLogP2.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate (CID 169490978) is methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate is CNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate?
The InChIKey is XVYLJBSLJNNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20).
What are the key properties of methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate?
methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate has a molecular weight of 331.76 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate is sourced from PubChem (CID 169490978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).