3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide

C14H11Cl2N5O — CID 151306423

IUPAC3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide
SMILESN#CCCc1cccc(C(N)=O)c1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C14H11Cl2N5O/c15-10-7-19-14(16)21-13(10)20-11-8(4-2-6-17)3-1-5-9(11)12(18)22/h1,3,5,7H,2,4H2,(H2,18,22)(H,19,20,21)
InChIKeyODMXFSWWRYECIY-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.08
Rot. Bonds5

About 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide

3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide (PubChem CID 151306423) has the molecular formula C14H11Cl2N5O and a molecular weight of 336.18 g/mol. Its IUPAC name is 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide
PubChem CID151306423
Molecular FormulaC14H11Cl2N5O
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide
SMILESN#CCCc1cccc(C(N)=O)c1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C14H11Cl2N5O/c15-10-7-19-14(16)21-13(10)20-11-8(4-2-6-17)3-1-5-9(11)12(18)22/h1,3,5,7H,2,4H2,(H2,18,22)(H,19,20,21)
InChIKeyODMXFSWWRYECIY-UHFFFAOYSA-N
XLogP3.08
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide?
The IUPAC name of 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide (CID 151306423) is 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide is N#CCCc1cccc(C(N)=O)c1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide?
The InChIKey is ODMXFSWWRYECIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O/c15-10-7-19-14(16)21-13(10)20-11-8(4-2-6-17)3-1-5-9(11)12(18)22/h1,3,5,7H,2,4H2,(H2,18,22)(H,19,20,21).
What are the key properties of 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide?
3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide has a molecular weight of 336.18 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)-2-[(2,5-dichloropyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 151306423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).