ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate

C12H11ClN2O3 — CID 102973339

IUPACethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccoc2)nc1CCl
InChIInChI=1S/C12H11ClN2O3/c1-2-18-12(16)9-6-14-11(15-10(9)5-13)8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3
InChIKeySGYWENCNWFQSDN-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.65
Rot. Bonds4

About ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate

ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate (PubChem CID 102973339) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
PubChem CID102973339
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Nameethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccoc2)nc1CCl
InChIInChI=1S/C12H11ClN2O3/c1-2-18-12(16)9-6-14-11(15-10(9)5-13)8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3
InChIKeySGYWENCNWFQSDN-UHFFFAOYSA-N
XLogP2.65
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.65
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-cyclopropyl-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973124
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
CID 102973426
ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
CID 102973448
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
ethyl 4-(furan-3-yl)benzoate
CID 86071197
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 102973414
ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate (CID 102973339) is ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccoc2)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate?
The InChIKey is SGYWENCNWFQSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-18-12(16)9-6-14-11(15-10(9)5-13)8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).