4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile

C17H10F2N4 — CID 19434370

IUPAC4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2cncnc2)c2cc(F)ccc2F)cc1
InChIInChI=1S/C17H10F2N4/c18-13-3-6-16(19)17(7-13)23(15-9-21-11-22-10-15)14-4-1-12(8-20)2-5-14/h1-7,9-11H
InChIKeyMHDNJROQMGNECI-UHFFFAOYSA-N
MW308.29 g/mol
LogP4.10
Rot. Bonds3

About 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile

4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile (PubChem CID 19434370) has the molecular formula C17H10F2N4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile
PubChem CID19434370
Molecular FormulaC17H10F2N4
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2cncnc2)c2cc(F)ccc2F)cc1
InChIInChI=1S/C17H10F2N4/c18-13-3-6-16(19)17(7-13)23(15-9-21-11-22-10-15)14-4-1-12(8-20)2-5-14/h1-7,9-11H
InChIKeyMHDNJROQMGNECI-UHFFFAOYSA-N
XLogP4.10
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile?
The IUPAC name of 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile (CID 19434370) is 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile.
What is the SMILES notation for 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile?
The canonical SMILES for 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile is N#Cc1ccc(N(c2cncnc2)c2cc(F)ccc2F)cc1.
What is the InChIKey of 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile?
The InChIKey is MHDNJROQMGNECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N4/c18-13-3-6-16(19)17(7-13)23(15-9-21-11-22-10-15)14-4-1-12(8-20)2-5-14/h1-7,9-11H.
What are the key properties of 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile?
4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile has a molecular weight of 308.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-N-pyrimidin-5-ylanilino)benzonitrile is sourced from PubChem (CID 19434370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).