ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate

C15H14Cl2N2O2 — CID 102973384

IUPACethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccccc2Cl)nc1CCl
InChIInChI=1S/C15H14Cl2N2O2/c1-2-21-15(20)11-9-18-14(19-13(11)8-16)7-10-5-3-4-6-12(10)17/h3-6,9H,2,7-8H2,1H3
InChIKeyJQXMXZTZAZUNJV-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate (PubChem CID 102973384) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.20 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
PubChem CID102973384
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Nameethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccccc2Cl)nc1CCl
InChIInChI=1S/C15H14Cl2N2O2/c1-2-21-15(20)11-9-18-14(19-13(11)8-16)7-10-5-3-4-6-12(10)17/h3-6,9H,2,7-8H2,1H3
InChIKeyJQXMXZTZAZUNJV-UHFFFAOYSA-N
XLogP3.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.64
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-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973439
ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
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-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 4-ethyl-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 102972840
ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 114213761
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973339
ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate
CID 67125220
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
CID 7748770

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate (CID 102973384) is ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cc2ccccc2Cl)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate?
The InChIKey is JQXMXZTZAZUNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-2-21-15(20)11-9-18-14(19-13(11)8-16)7-10-5-3-4-6-12(10)17/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate has a molecular weight of 325.20 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 102973384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).