ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate

C11H15ClN2O3 — CID 102973323

IUPACethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)OC)nc1CCl
InChIInChI=1S/C11H15ClN2O3/c1-4-17-11(15)8-6-13-10(7(2)16-3)14-9(8)5-12/h6-7H,4-5H2,1-3H3
InChIKeyMDJFCSVGJZNDJY-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.10
Rot. Bonds5

About ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate (PubChem CID 102973323) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
PubChem CID102973323
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Nameethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)OC)nc1CCl
InChIInChI=1S/C11H15ClN2O3/c1-4-17-11(15)8-6-13-10(7(2)16-3)14-9(8)5-12/h6-7H,4-5H2,1-3H3
InChIKeyMDJFCSVGJZNDJY-UHFFFAOYSA-N
XLogP2.10
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.10
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-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 102973414
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 2-(1-methoxy-2-methylpropyl)-4-propylpyrimidine-5-carboxylate
CID 102972651
ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
ethyl 2-(1-methoxy-2-methylpropyl)-4-methylpyrimidine-5-carboxylate
CID 102972388
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
methyl 4-amino-2-(1-ethoxyethyl)pyrimidine-5-carboxylate
CID 116646657
ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate
CID 102972679
ethyl 2,4-di(propan-2-yl)pyrimidine-5-carboxylate
CID 22831820
ethyl 4-ethyl-2-(2-methoxypropyl)pyrimidine-5-carboxylate
CID 102972907
ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973439

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate (CID 102973323) is ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)OC)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate?
The InChIKey is MDJFCSVGJZNDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-4-17-11(15)8-6-13-10(7(2)16-3)14-9(8)5-12/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate has a molecular weight of 258.70 g/mol, XLogP of 2.10, 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-(1-methoxyethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).