4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile

C20H16BrF2N5 — CID 135380652

IUPAC4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile
SMILESCNc1cc(-c2cc(NCCc3c(F)cc(Br)cc3F)ncn2)ccc1C#N
InChIInChI=1S/C20H16BrF2N5/c1-25-18-6-12(2-3-13(18)10-24)19-9-20(28-11-27-19)26-5-4-15-16(22)7-14(21)8-17(15)23/h2-3,6-9,11,25H,4-5H2,1H3,(H,26,27,28)
InChIKeyRACWFWXOFGJXJN-UHFFFAOYSA-N
MW444.28 g/mol
LogP4.75
Rot. Bonds6

About 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile

4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile (PubChem CID 135380652) has the molecular formula C20H16BrF2N5 and a molecular weight of 444.28 g/mol. Its IUPAC name is 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile.

Molecular Properties

Compound Name4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile
PubChem CID135380652
Molecular FormulaC20H16BrF2N5
Molecular Weight444.28 g/mol
Exact Mass443.06
IUPAC Name4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile
SMILESCNc1cc(-c2cc(NCCc3c(F)cc(Br)cc3F)ncn2)ccc1C#N
InChIInChI=1S/C20H16BrF2N5/c1-25-18-6-12(2-3-13(18)10-24)19-9-20(28-11-27-19)26-5-4-15-16(22)7-14(21)8-17(15)23/h2-3,6-9,11,25H,4-5H2,1H3,(H,26,27,28)
InChIKeyRACWFWXOFGJXJN-UHFFFAOYSA-N
XLogP4.75
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-1-benzofuran-3-carboxylic acid
CID 156758493
4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381487
4-bromo-2-(methylamino)benzonitrile
CID 24903089
6-[2-(4-bromophenyl)ethylamino]pyrimidine-4-carbonitrile
CID 115143046
N'-[6-(4-fluoro-3-methylphenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 82479380
1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile
CID 135380264
[6-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrimidin-4-yl]cyanamide
CID 115264714
5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide
CID 146624171
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68993273
2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264792
N'-[6-(4-methylphenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 82473894
N-[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]cyclopropanecarboxamide
CID 129243996

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile?
The IUPAC name of 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile (CID 135380652) is 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile.
What is the SMILES notation for 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile?
The canonical SMILES for 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile is CNc1cc(-c2cc(NCCc3c(F)cc(Br)cc3F)ncn2)ccc1C#N.
What is the InChIKey of 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile?
The InChIKey is RACWFWXOFGJXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N5/c1-25-18-6-12(2-3-13(18)10-24)19-9-20(28-11-27-19)26-5-4-15-16(22)7-14(21)8-17(15)23/h2-3,6-9,11,25H,4-5H2,1H3,(H,26,27,28).
What are the key properties of 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile?
4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile has a molecular weight of 444.28 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-2-(methylamino)benzonitrile is sourced from PubChem (CID 135380652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).