5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine

C9H8Cl2F2N2 — CID 19700331

IUPAC5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine
SMILESFC(F)(Cl)c1ncncc1C(Cl)C1CC1
InChIInChI=1S/C9H8Cl2F2N2/c10-7(5-1-2-5)6-3-14-4-15-8(6)9(11,12)13/h3-5,7H,1-2H2
InChIKeyUNROJDBFGRREIZ-UHFFFAOYSA-N
MW253.08 g/mol
LogP3.45
Rot. Bonds3

About 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine

5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine (PubChem CID 19700331) has the molecular formula C9H8Cl2F2N2 and a molecular weight of 253.08 g/mol. Its IUPAC name is 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine.

Molecular Properties

Compound Name5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine
PubChem CID19700331
Molecular FormulaC9H8Cl2F2N2
Molecular Weight253.08 g/mol
Exact Mass252.00
IUPAC Name5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine
SMILESFC(F)(Cl)c1ncncc1C(Cl)C1CC1
InChIInChI=1S/C9H8Cl2F2N2/c10-7(5-1-2-5)6-3-14-4-15-8(6)9(11,12)13/h3-5,7H,1-2H2
InChIKeyUNROJDBFGRREIZ-UHFFFAOYSA-N
XLogP3.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 53.45
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-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine?
The IUPAC name of 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine (CID 19700331) is 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine.
What is the SMILES notation for 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine?
The canonical SMILES for 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine is FC(F)(Cl)c1ncncc1C(Cl)C1CC1.
What is the InChIKey of 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine?
The InChIKey is UNROJDBFGRREIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F2N2/c10-7(5-1-2-5)6-3-14-4-15-8(6)9(11,12)13/h3-5,7H,1-2H2.
What are the key properties of 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine?
5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine has a molecular weight of 253.08 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(cyclopropyl)methyl]-4-[chloro(difluoro)methyl]pyrimidine is sourced from PubChem (CID 19700331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).