4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide

C19H17FN4O — CID 3233616

IUPAC4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H17FN4O/c1-24(2)19(25)14-5-3-13(4-6-14)18-21-12-11-17(23-18)22-16-9-7-15(20)8-10-16/h3-12H,1-2H3,(H,21,22,23)
InChIKeyASHLILDDDYQEIB-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.73
Rot. Bonds4

About 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide

4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide (PubChem CID 3233616) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide
PubChem CID3233616
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H17FN4O/c1-24(2)19(25)14-5-3-13(4-6-14)18-21-12-11-17(23-18)22-16-9-7-15(20)8-10-16/h3-12H,1-2H3,(H,21,22,23)
InChIKeyASHLILDDDYQEIB-UHFFFAOYSA-N
XLogP3.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide (CID 3233616) is 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2nccc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is ASHLILDDDYQEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-24(2)19(25)14-5-3-13(4-6-14)18-21-12-11-17(23-18)22-16-9-7-15(20)8-10-16/h3-12H,1-2H3,(H,21,22,23).
What are the key properties of 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide?
4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 336.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 3233616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).