methyl 6-chloro-5-methylpyrimidine-4-carboxylate

C7H7ClN2O2 — CID 54775634

IUPACmethyl 6-chloro-5-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(Cl)c1C
InChIInChI=1S/C7H7ClN2O2/c1-4-5(7(11)12-2)9-3-10-6(4)8/h3H,1-2H3
InChIKeyKSHBTDFPNDHZJL-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.23
Rot. Bonds1

About methyl 6-chloro-5-methylpyrimidine-4-carboxylate

methyl 6-chloro-5-methylpyrimidine-4-carboxylate (PubChem CID 54775634) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is methyl 6-chloro-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-methylpyrimidine-4-carboxylate
PubChem CID54775634
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Namemethyl 6-chloro-5-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(Cl)c1C
InChIInChI=1S/C7H7ClN2O2/c1-4-5(7(11)12-2)9-3-10-6(4)8/h3H,1-2H3
InChIKeyKSHBTDFPNDHZJL-UHFFFAOYSA-N
XLogP1.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-chloro-5-methylpyrimidine-4-carboxylate (CID 54775634) is methyl 6-chloro-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-chloro-5-methylpyrimidine-4-carboxylate is COC(=O)c1ncnc(Cl)c1C.
What is the InChIKey of methyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The InChIKey is KSHBTDFPNDHZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c1-4-5(7(11)12-2)9-3-10-6(4)8/h3H,1-2H3.
What are the key properties of methyl 6-chloro-5-methylpyrimidine-4-carboxylate?
methyl 6-chloro-5-methylpyrimidine-4-carboxylate has a molecular weight of 186.60 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 54775634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).