5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine

C15H16ClFN2 — CID 114205415

IUPAC5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine
SMILESCc1ccc(F)cc1-c1ncc(CCl)c(C(C)C)n1
InChIInChI=1S/C15H16ClFN2/c1-9(2)14-11(7-16)8-18-15(19-14)13-6-12(17)5-4-10(13)3/h4-6,8-9H,7H2,1-3H3
InChIKeyISFGNFFWPNPXEP-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.45
Rot. Bonds3

About 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine

5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine (PubChem CID 114205415) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine
PubChem CID114205415
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine
SMILESCc1ccc(F)cc1-c1ncc(CCl)c(C(C)C)n1
InChIInChI=1S/C15H16ClFN2/c1-9(2)14-11(7-16)8-18-15(19-14)13-6-12(17)5-4-10(13)3/h4-6,8-9H,7H2,1-3H3
InChIKeyISFGNFFWPNPXEP-UHFFFAOYSA-N
XLogP4.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine (CID 114205415) is 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine is Cc1ccc(F)cc1-c1ncc(CCl)c(C(C)C)n1.
What is the InChIKey of 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine?
The InChIKey is ISFGNFFWPNPXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-9(2)14-11(7-16)8-18-15(19-14)13-6-12(17)5-4-10(13)3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine?
5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine has a molecular weight of 278.76 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine is sourced from PubChem (CID 114205415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).