methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate

C9H8ClN3O2 — CID 73425278

IUPACmethyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2c1c(Cl)cn2C
InChIInChI=1S/C9H8ClN3O2/c1-13-3-5(10)6-7(9(14)15-2)11-4-12-8(6)13/h3-4H,1-2H3
InChIKeyLFEKOBUFZRPCHW-UHFFFAOYSA-N
MW225.64 g/mol
LogP1.41
Rot. Bonds1

About methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate

methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate (PubChem CID 73425278) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate
PubChem CID73425278
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Namemethyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2c1c(Cl)cn2C
InChIInChI=1S/C9H8ClN3O2/c1-13-3-5(10)6-7(9(14)15-2)11-4-12-8(6)13/h3-4H,1-2H3
InChIKeyLFEKOBUFZRPCHW-UHFFFAOYSA-N
XLogP1.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate (CID 73425278) is methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate is COC(=O)c1ncnc2c1c(Cl)cn2C.
What is the InChIKey of methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate?
The InChIKey is LFEKOBUFZRPCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-13-3-5(10)6-7(9(14)15-2)11-4-12-8(6)13/h3-4H,1-2H3.
What are the key properties of methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate?
methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate has a molecular weight of 225.64 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 73425278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).