4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile

C18H12ClN5O2 — CID 25023845

IUPAC4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIInChI=1S/C18H12ClN5O2/c19-13-5-6-14-17(26-10-25-14)16(13)23-15-7-8-21-18(24-15)22-12-3-1-11(9-20)2-4-12/h1-8H,10H2,(H2,21,22,23,24)
InChIKeyVPEQURIWBMCLKC-UHFFFAOYSA-N
MW365.78 g/mol
LogP4.22
Rot. Bonds4

About 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 25023845) has the molecular formula C18H12ClN5O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID25023845
Molecular FormulaC18H12ClN5O2
Molecular Weight365.78 g/mol
Exact Mass365.07
IUPAC Name4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIInChI=1S/C18H12ClN5O2/c19-13-5-6-14-17(26-10-25-14)16(13)23-15-7-8-21-18(24-15)22-12-3-1-11(9-20)2-4-12/h1-8H,10H2,(H2,21,22,23,24)
InChIKeyVPEQURIWBMCLKC-UHFFFAOYSA-N
XLogP4.22
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile (CID 25023845) is 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1.
What is the InChIKey of 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VPEQURIWBMCLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2/c19-13-5-6-14-17(26-10-25-14)16(13)23-15-7-8-21-18(24-15)22-12-3-1-11(9-20)2-4-12/h1-8H,10H2,(H2,21,22,23,24).
What are the key properties of 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 365.78 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 25023845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).