ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate

C12H13ClN4O2 — CID 102973448

IUPACethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2nccn2C)nc1CCl
InChIInChI=1S/C12H13ClN4O2/c1-3-19-12(18)8-7-15-10(16-9(8)6-13)11-14-4-5-17(11)2/h4-5,7H,3,6H2,1-2H3
InChIKeyNTDZCMZGOWSDAE-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.79
Rot. Bonds4

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

ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate (PubChem CID 102973448) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
PubChem CID102973448
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Nameethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2nccn2C)nc1CCl
InChIInChI=1S/C12H13ClN4O2/c1-3-19-12(18)8-7-15-10(16-9(8)6-13)11-14-4-5-17(11)2/h4-5,7H,3,6H2,1-2H3
InChIKeyNTDZCMZGOWSDAE-UHFFFAOYSA-N
XLogP1.79
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973339
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
CID 102973426
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-(1-methoxyethyl)pyrimidine-5-carboxylate
CID 102973323
ethyl 4-(chloromethyl)-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
CID 102973439
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate (CID 102973448) is ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2nccn2C)nc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate?
The InChIKey is NTDZCMZGOWSDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-3-19-12(18)8-7-15-10(16-9(8)6-13)11-14-4-5-17(11)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate?
ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate has a molecular weight of 280.72 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).