4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine

C13H17ClN4 — CID 55064359

IUPAC4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine
SMILESCc1ncn(-c2cnc(C(C)C)nc2CCl)c1C
InChIInChI=1S/C13H17ClN4/c1-8(2)13-15-6-12(11(5-14)17-13)18-7-16-9(3)10(18)4/h6-8H,5H2,1-4H3
InChIKeyFQJPCBSTOCJVBV-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.14
Rot. Bonds3

About 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine

4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine (PubChem CID 55064359) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine
PubChem CID55064359
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine
SMILESCc1ncn(-c2cnc(C(C)C)nc2CCl)c1C
InChIInChI=1S/C13H17ClN4/c1-8(2)13-15-6-12(11(5-14)17-13)18-7-16-9(3)10(18)4/h6-8H,5H2,1-4H3
InChIKeyFQJPCBSTOCJVBV-UHFFFAOYSA-N
XLogP3.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine (CID 55064359) is 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine is Cc1ncn(-c2cnc(C(C)C)nc2CCl)c1C.
What is the InChIKey of 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine?
The InChIKey is FQJPCBSTOCJVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-8(2)13-15-6-12(11(5-14)17-13)18-7-16-9(3)10(18)4/h6-8H,5H2,1-4H3.
What are the key properties of 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine?
4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine has a molecular weight of 264.76 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(4,5-dimethylimidazol-1-yl)-2-propan-2-ylpyrimidine is sourced from PubChem (CID 55064359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).