methyl 2-chloropyrimidine-4-carboxylate

C6H5ClN2O2 — CID 43811076

IUPACmethyl 2-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cl)n1
InChIInChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
InChIKeyGGTNGWOGJHJQCL-UHFFFAOYSA-N
MW172.57 g/mol
LogP0.92
Rot. Bonds1

About methyl 2-chloropyrimidine-4-carboxylate

methyl 2-chloropyrimidine-4-carboxylate (PubChem CID 43811076) has the molecular formula C6H5ClN2O2 and a molecular weight of 172.57 g/mol. Its IUPAC name is methyl 2-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloropyrimidine-4-carboxylate
PubChem CID43811076
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57 g/mol
Exact Mass172.00
IUPAC Namemethyl 2-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cl)n1
InChIInChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
InChIKeyGGTNGWOGJHJQCL-UHFFFAOYSA-N
XLogP0.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Pyrimidinecarboxylic acid
CID 169306
2-Hydrazinylpyrimidine-4-carboxylic acid
CID 83672127
Methyl 2,4-dichloropyrimidine-6-carboxylate
CID 239689
2-Methyl-4-pyrimidinecarboxylic acid
CID 18676097
Methyl pyrimidine-4-carboxylate
CID 254248
2-Aminopyrimidine-4-carboxylic acid
CID 247194
Methyl 2-chloro-6-methylpyrimidine-4-carboxylate
CID 2736835
Ethyl pyrimidine-4-carboxylate
CID 13639438
Ethyl 5-bromopyrimidine-4-carboxylate
CID 21329195
2-Chloropyrimidine-4-carboxylic acid
CID 22135751
4-Pyrimidinecarboxylic acid, 2-bromo-
CID 72710417
Ethyl 2-amino-5-methylpyrimidine-4-carboxylate
CID 91663005

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloropyrimidine-4-carboxylate?
The IUPAC name of methyl 2-chloropyrimidine-4-carboxylate (CID 43811076) is methyl 2-chloropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-chloropyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-chloropyrimidine-4-carboxylate is COC(=O)c1ccnc(Cl)n1.
What is the InChIKey of methyl 2-chloropyrimidine-4-carboxylate?
The InChIKey is GGTNGWOGJHJQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3.
What are the key properties of methyl 2-chloropyrimidine-4-carboxylate?
methyl 2-chloropyrimidine-4-carboxylate has a molecular weight of 172.57 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 43811076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).