methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate

C7H6Cl2N2O2 — CID 131146558

IUPACmethyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCl)nc1Cl
InChIInChI=1S/C7H6Cl2N2O2/c1-13-7(12)4-3-10-5(2-8)11-6(4)9/h3H,2H2,1H3
InChIKeyPGSZETYSZBQBOE-UHFFFAOYSA-N
MW221.04 g/mol
LogP1.66
Rot. Bonds2

About methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate

methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate (PubChem CID 131146558) has the molecular formula C7H6Cl2N2O2 and a molecular weight of 221.04 g/mol. Its IUPAC name is methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate
PubChem CID131146558
Molecular FormulaC7H6Cl2N2O2
Molecular Weight221.04 g/mol
Exact Mass219.98
IUPAC Namemethyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCl)nc1Cl
InChIInChI=1S/C7H6Cl2N2O2/c1-13-7(12)4-3-10-5(2-8)11-6(4)9/h3H,2H2,1H3
InChIKeyPGSZETYSZBQBOE-UHFFFAOYSA-N
XLogP1.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
CID 80008
Methyl pyrimidine-5-carboxylate
CID 253902
Ethyl 2,4-dichloropyrimidine-5-carboxylate
CID 104020
Methyl 2-aminopyrimidine-5-carboxylate
CID 9793866
2-Chloro-pyrimidine-5-carboxylic acid ethyl ester
CID 10487815
Methyl 2-chloropyrimidine-5-carboxylate
CID 12627752
Ethyl 4-chloro-2-methylpyrimidine-5-carboxylate
CID 12677176
2,4-Dichloro-5-pyrimidinecarboxylic acid
CID 21941896
Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2737166
Methyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 7140344
Ethyl 4-chloro-2-ethylpyrimidine-5-carboxylate
CID 12363083

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate (CID 131146558) is methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(CCl)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate?
The InChIKey is PGSZETYSZBQBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O2/c1-13-7(12)4-3-10-5(2-8)11-6(4)9/h3H,2H2,1H3.
What are the key properties of methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate?
methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate has a molecular weight of 221.04 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 131146558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).