2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile

C20H14ClFN6O — CID 66938999

IUPAC2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCOc1ccc(Nc2nc(Nc3ccc(CC#N)cc3)ncc2F)cc1Cl
InChIInChI=1S/C20H14ClFN6O/c21-16-11-15(5-6-18(16)29-10-9-24)26-19-17(22)12-25-20(28-19)27-14-3-1-13(2-4-14)7-8-23/h1-6,11-12H,7,10H2,(H2,25,26,27,28)
InChIKeyLPTSGFDCOSBDFN-UHFFFAOYSA-N
MW408.82 g/mol
LogP4.72
Rot. Bonds7

About 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile

2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile (PubChem CID 66938999) has the molecular formula C20H14ClFN6O and a molecular weight of 408.82 g/mol. Its IUPAC name is 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
PubChem CID66938999
Molecular FormulaC20H14ClFN6O
Molecular Weight408.82 g/mol
Exact Mass408.09
IUPAC Name2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCOc1ccc(Nc2nc(Nc3ccc(CC#N)cc3)ncc2F)cc1Cl
InChIInChI=1S/C20H14ClFN6O/c21-16-11-15(5-6-18(16)29-10-9-24)26-19-17(22)12-25-20(28-19)27-14-3-1-13(2-4-14)7-8-23/h1-6,11-12H,7,10H2,(H2,25,26,27,28)
InChIKeyLPTSGFDCOSBDFN-UHFFFAOYSA-N
XLogP4.72
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile (CID 66938999) is 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile is N#CCOc1ccc(Nc2nc(Nc3ccc(CC#N)cc3)ncc2F)cc1Cl.
What is the InChIKey of 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile?
The InChIKey is LPTSGFDCOSBDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6O/c21-16-11-15(5-6-18(16)29-10-9-24)26-19-17(22)12-25-20(28-19)27-14-3-1-13(2-4-14)7-8-23/h1-6,11-12H,7,10H2,(H2,25,26,27,28).
What are the key properties of 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile?
2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile has a molecular weight of 408.82 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 66938999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).