ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate

C10H13ClN2O2S — CID 102973418

IUPACethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSC)nc1CCl
InChIInChI=1S/C10H13ClN2O2S/c1-3-15-10(14)7-5-12-9(6-16-2)13-8(7)4-11/h5H,3-4,6H2,1-2H3
InChIKeyOWSAQASYKUYRCC-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.26
Rot. Bonds5

About ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate (PubChem CID 102973418) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
PubChem CID102973418
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Nameethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSC)nc1CCl
InChIInChI=1S/C10H13ClN2O2S/c1-3-15-10(14)7-5-12-9(6-16-2)13-8(7)4-11/h5H,3-4,6H2,1-2H3
InChIKeyOWSAQASYKUYRCC-UHFFFAOYSA-N
XLogP2.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 102973414
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973439
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
CID 102973323
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
ethyl 4-ethyl-2-(3-methylbutyl)pyrimidine-5-carboxylate
CID 102972892
ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate
CID 102972902
ethyl 4-ethyl-2-(2-methoxypropyl)pyrimidine-5-carboxylate
CID 102972907
ethyl 2-[2-(diethylamino)ethyl]-4-ethylpyrimidine-5-carboxylate
CID 102972785

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate (CID 102973418) is ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CSC)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate?
The InChIKey is OWSAQASYKUYRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-3-15-10(14)7-5-12-9(6-16-2)13-8(7)4-11/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate has a molecular weight of 260.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).