2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile

C20H16ClFN4O — CID 67962802

IUPAC2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile
SMILESN#CCc1cccc(-c2cc(NCCc3c(F)cccc3Cl)nc(=O)[nH]2)c1
InChIInChI=1S/C20H16ClFN4O/c21-16-5-2-6-17(22)15(16)8-10-24-19-12-18(25-20(27)26-19)14-4-1-3-13(11-14)7-9-23/h1-6,11-12H,7-8,10H2,(H2,24,25,26,27)
InChIKeySISOFPGISURSGK-UHFFFAOYSA-N
MW382.83 g/mol
LogP3.95
Rot. Bonds6

About 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile

2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile (PubChem CID 67962802) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile
PubChem CID67962802
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile
SMILESN#CCc1cccc(-c2cc(NCCc3c(F)cccc3Cl)nc(=O)[nH]2)c1
InChIInChI=1S/C20H16ClFN4O/c21-16-5-2-6-17(22)15(16)8-10-24-19-12-18(25-20(27)26-19)14-4-1-3-13(11-14)7-9-23/h1-6,11-12H,7-8,10H2,(H2,24,25,26,27)
InChIKeySISOFPGISURSGK-UHFFFAOYSA-N
XLogP3.95
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile (CID 67962802) is 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile is N#CCc1cccc(-c2cc(NCCc3c(F)cccc3Cl)nc(=O)[nH]2)c1.
What is the InChIKey of 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile?
The InChIKey is SISOFPGISURSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c21-16-5-2-6-17(22)15(16)8-10-24-19-12-18(25-20(27)26-19)14-4-1-3-13(11-14)7-9-23/h1-6,11-12H,7-8,10H2,(H2,24,25,26,27).
What are the key properties of 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile?
2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile has a molecular weight of 382.83 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile is sourced from PubChem (CID 67962802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).