4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

C20H17F2N5 — CID 59051206

IUPAC4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(N)nc(Nc2ccc(C#N)cc2)nc1[C@H](C)c1c(F)cccc1F
InChIInChI=1S/C20H17F2N5/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(24)27-20(26-18)25-14-8-6-13(10-23)7-9-14/h3-9,11H,1-2H3,(H3,24,25,26,27)/t11-/m1/s1
InChIKeyNLLCUFSLYCPCOQ-LLVKDONJSA-N
MW365.39 g/mol
LogP4.41
Rot. Bonds4

About 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 59051206) has the molecular formula C20H17F2N5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID59051206
Molecular FormulaC20H17F2N5
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(N)nc(Nc2ccc(C#N)cc2)nc1[C@H](C)c1c(F)cccc1F
InChIInChI=1S/C20H17F2N5/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(24)27-20(26-18)25-14-8-6-13(10-23)7-9-14/h3-9,11H,1-2H3,(H3,24,25,26,27)/t11-/m1/s1
InChIKeyNLLCUFSLYCPCOQ-LLVKDONJSA-N
XLogP4.41
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 59051206) is 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1c(N)nc(Nc2ccc(C#N)cc2)nc1[C@H](C)c1c(F)cccc1F.
What is the InChIKey of 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NLLCUFSLYCPCOQ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17F2N5/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(24)27-20(26-18)25-14-8-6-13(10-23)7-9-14/h3-9,11H,1-2H3,(H3,24,25,26,27)/t11-/m1/s1.
What are the key properties of 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 365.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 59051206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).