3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide

C13H10ClN5O — CID 123957130

IUPAC3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide
SMILESN#Cc1cnc(NCc2cccc(C(N)=O)c2)nc1Cl
InChIInChI=1S/C13H10ClN5O/c14-11-10(5-15)7-18-13(19-11)17-6-8-2-1-3-9(4-8)12(16)20/h1-4,7H,6H2,(H2,16,20)(H,17,18,19)
InChIKeyUZVLSHBOTBLYQN-UHFFFAOYSA-N
MW287.71 g/mol
LogP1.71
Rot. Bonds4

About 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide

3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide (PubChem CID 123957130) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide
PubChem CID123957130
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide
SMILESN#Cc1cnc(NCc2cccc(C(N)=O)c2)nc1Cl
InChIInChI=1S/C13H10ClN5O/c14-11-10(5-15)7-18-13(19-11)17-6-8-2-1-3-9(4-8)12(16)20/h1-4,7H,6H2,(H2,16,20)(H,17,18,19)
InChIKeyUZVLSHBOTBLYQN-UHFFFAOYSA-N
XLogP1.71
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide?
The IUPAC name of 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide (CID 123957130) is 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide?
The canonical SMILES for 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide is N#Cc1cnc(NCc2cccc(C(N)=O)c2)nc1Cl.
What is the InChIKey of 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide?
The InChIKey is UZVLSHBOTBLYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c14-11-10(5-15)7-18-13(19-11)17-6-8-2-1-3-9(4-8)12(16)20/h1-4,7H,6H2,(H2,16,20)(H,17,18,19).
What are the key properties of 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide?
3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide has a molecular weight of 287.71 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-5-cyanopyrimidin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 123957130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).