2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

C21H15Cl2F2N3O3 — CID 156903786

IUPAC2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCOc1ccc(Cn2cnc(C(C)(F)F)c(Oc3cc(Cl)cc(C#N)c3Cl)c2=O)cc1
InChIInChI=1S/C21H15Cl2F2N3O3/c1-21(24,25)19-18(31-16-8-14(22)7-13(9-26)17(16)23)20(29)28(11-27-19)10-12-3-5-15(30-2)6-4-12/h3-8,11H,10H2,1-2H3
InChIKeyRAIQWMPUNAUBMG-UHFFFAOYSA-N
MW466.27 g/mol
LogP5.38
Rot. Bonds6

About 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 156903786) has the molecular formula C21H15Cl2F2N3O3 and a molecular weight of 466.27 g/mol. Its IUPAC name is 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID156903786
Molecular FormulaC21H15Cl2F2N3O3
Molecular Weight466.27 g/mol
Exact Mass465.05
IUPAC Name2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCOc1ccc(Cn2cnc(C(C)(F)F)c(Oc3cc(Cl)cc(C#N)c3Cl)c2=O)cc1
InChIInChI=1S/C21H15Cl2F2N3O3/c1-21(24,25)19-18(31-16-8-14(22)7-13(9-26)17(16)23)20(29)28(11-27-19)10-12-3-5-15(30-2)6-4-12/h3-8,11H,10H2,1-2H3
InChIKeyRAIQWMPUNAUBMG-UHFFFAOYSA-N
XLogP5.38
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.27
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 156903786) is 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is COc1ccc(Cn2cnc(C(C)(F)F)c(Oc3cc(Cl)cc(C#N)c3Cl)c2=O)cc1.
What is the InChIKey of 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is RAIQWMPUNAUBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N3O3/c1-21(24,25)19-18(31-16-8-14(22)7-13(9-26)17(16)23)20(29)28(11-27-19)10-12-3-5-15(30-2)6-4-12/h3-8,11H,10H2,1-2H3.
What are the key properties of 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 466.27 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 156903786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).