4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C20H13BrClN5O — CID 11751416

IUPAC4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1Br
InChIInChI=1S/C20H13BrClN5O/c1-11-7-14(10-24)8-12(2)17(11)28-19-16(21)18(22)26-20(27-19)25-15-5-3-13(9-23)4-6-15/h3-8H,1-2H3,(H,25,26,27)
InChIKeyODWHQRYHASBLKO-UHFFFAOYSA-N
MW454.72 g/mol
LogP5.79
Rot. Bonds4

About 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 11751416) has the molecular formula C20H13BrClN5O and a molecular weight of 454.72 g/mol. Its IUPAC name is 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID11751416
Molecular FormulaC20H13BrClN5O
Molecular Weight454.72 g/mol
Exact Mass453.00
IUPAC Name4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1Br
InChIInChI=1S/C20H13BrClN5O/c1-11-7-14(10-24)8-12(2)17(11)28-19-16(21)18(22)26-20(27-19)25-15-5-3-13(9-23)4-6-15/h3-8H,1-2H3,(H,25,26,27)
InChIKeyODWHQRYHASBLKO-UHFFFAOYSA-N
XLogP5.79
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 23568745
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile
CID 155928853
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614
4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699365
4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
4-[2-(4-cyanoanilino)quinazolin-4-yl]oxy-3-methylbenzonitrile
CID 46831453
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile
CID 24954985

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 11751416) is 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1Br.
What is the InChIKey of 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is ODWHQRYHASBLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN5O/c1-11-7-14(10-24)8-12(2)17(11)28-19-16(21)18(22)26-20(27-19)25-15-5-3-13(9-23)4-6-15/h3-8H,1-2H3,(H,25,26,27).
What are the key properties of 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 454.72 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 11751416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).