4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile

C25H16ClN5O — CID 162644244

IUPAC4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIInChI=1S/C25H16ClN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31)
InChIKeyLRGUYOVPBIAHKP-UHFFFAOYSA-N
MW437.89 g/mol
LogP5.37
Rot. Bonds5

About 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile

4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile (PubChem CID 162644244) has the molecular formula C25H16ClN5O and a molecular weight of 437.89 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
PubChem CID162644244
Molecular FormulaC25H16ClN5O
Molecular Weight437.89 g/mol
Exact Mass437.10
IUPAC Name4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIInChI=1S/C25H16ClN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31)
InChIKeyLRGUYOVPBIAHKP-UHFFFAOYSA-N
XLogP5.37
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile (CID 162644244) is 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile is N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1.
What is the InChIKey of 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile?
The InChIKey is LRGUYOVPBIAHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31).
What are the key properties of 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile?
4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile has a molecular weight of 437.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile is sourced from PubChem (CID 162644244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).