5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine

C12H17ClF2N4 — CID 114205523

IUPAC5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine
SMILESCN1CCN(C)C(c2ncc(CCl)c(C(F)F)n2)C1
InChIInChI=1S/C12H17ClF2N4/c1-18-3-4-19(2)9(7-18)12-16-6-8(5-13)10(17-12)11(14)15/h6,9,11H,3-5,7H2,1-2H3
InChIKeyBPXVAQPWOKJYFD-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.07
Rot. Bonds3

About 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine

5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine (PubChem CID 114205523) has the molecular formula C12H17ClF2N4 and a molecular weight of 290.75 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine
PubChem CID114205523
Molecular FormulaC12H17ClF2N4
Molecular Weight290.75 g/mol
Exact Mass290.11
IUPAC Name5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine
SMILESCN1CCN(C)C(c2ncc(CCl)c(C(F)F)n2)C1
InChIInChI=1S/C12H17ClF2N4/c1-18-3-4-19(2)9(7-18)12-16-6-8(5-13)10(17-12)11(14)15/h6,9,11H,3-5,7H2,1-2H3
InChIKeyBPXVAQPWOKJYFD-UHFFFAOYSA-N
XLogP2.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.07
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 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine (CID 114205523) is 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine is CN1CCN(C)C(c2ncc(CCl)c(C(F)F)n2)C1.
What is the InChIKey of 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine?
The InChIKey is BPXVAQPWOKJYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N4/c1-18-3-4-19(2)9(7-18)12-16-6-8(5-13)10(17-12)11(14)15/h6,9,11H,3-5,7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine?
5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine has a molecular weight of 290.75 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(difluoromethyl)-2-(1,4-dimethylpiperazin-2-yl)pyrimidine is sourced from PubChem (CID 114205523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).