methyl 9-methyl-6-(methylamino)purine-2-carboxylate

C9H11N5O2 — CID 22972480

IUPACmethyl 9-methyl-6-(methylamino)purine-2-carboxylate
SMILESCNc1nc(C(=O)OC)nc2c1ncn2C
InChIInChI=1S/C9H11N5O2/c1-10-6-5-8(14(2)4-11-5)13-7(12-6)9(15)16-3/h4H,1-3H3,(H,10,12,13)
InChIKeyFZAKXXBQSVFSEW-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.19
Rot. Bonds2

About methyl 9-methyl-6-(methylamino)purine-2-carboxylate

methyl 9-methyl-6-(methylamino)purine-2-carboxylate (PubChem CID 22972480) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is methyl 9-methyl-6-(methylamino)purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-6-(methylamino)purine-2-carboxylate
PubChem CID22972480
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Namemethyl 9-methyl-6-(methylamino)purine-2-carboxylate
SMILESCNc1nc(C(=O)OC)nc2c1ncn2C
InChIInChI=1S/C9H11N5O2/c1-10-6-5-8(14(2)4-11-5)13-7(12-6)9(15)16-3/h4H,1-3H3,(H,10,12,13)
InChIKeyFZAKXXBQSVFSEW-UHFFFAOYSA-N
XLogP0.19
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-6-(methylamino)purine-2-carboxylate?
The IUPAC name of methyl 9-methyl-6-(methylamino)purine-2-carboxylate (CID 22972480) is methyl 9-methyl-6-(methylamino)purine-2-carboxylate.
What is the SMILES notation for methyl 9-methyl-6-(methylamino)purine-2-carboxylate?
The canonical SMILES for methyl 9-methyl-6-(methylamino)purine-2-carboxylate is CNc1nc(C(=O)OC)nc2c1ncn2C.
What is the InChIKey of methyl 9-methyl-6-(methylamino)purine-2-carboxylate?
The InChIKey is FZAKXXBQSVFSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-10-6-5-8(14(2)4-11-5)13-7(12-6)9(15)16-3/h4H,1-3H3,(H,10,12,13).
What are the key properties of methyl 9-methyl-6-(methylamino)purine-2-carboxylate?
methyl 9-methyl-6-(methylamino)purine-2-carboxylate has a molecular weight of 221.22 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-6-(methylamino)purine-2-carboxylate is sourced from PubChem (CID 22972480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).