4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline

C12H11ClFN3 — CID 79073427

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc(Cl)ncc2F)cc1
InChIInChI=1S/C12H11ClFN3/c1-17(2)9-5-3-8(4-6-9)11-10(14)7-15-12(13)16-11/h3-7H,1-2H3
InChIKeyKQEKYAMKACJFGT-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.00
Rot. Bonds2

About 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline

4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline (PubChem CID 79073427) has the molecular formula C12H11ClFN3 and a molecular weight of 251.69 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline
PubChem CID79073427
Molecular FormulaC12H11ClFN3
Molecular Weight251.69 g/mol
Exact Mass251.06
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc(Cl)ncc2F)cc1
InChIInChI=1S/C12H11ClFN3/c1-17(2)9-5-3-8(4-6-9)11-10(14)7-15-12(13)16-11/h3-7H,1-2H3
InChIKeyKQEKYAMKACJFGT-UHFFFAOYSA-N
XLogP3.00
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline (CID 79073427) is 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2nc(Cl)ncc2F)cc1.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline?
The InChIKey is KQEKYAMKACJFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3/c1-17(2)9-5-3-8(4-6-9)11-10(14)7-15-12(13)16-11/h3-7H,1-2H3.
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline?
4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline has a molecular weight of 251.69 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)-N,N-dimethylaniline is sourced from PubChem (CID 79073427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).