3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile

C22H20F2N4O3 — CID 155328249

IUPAC3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Oc2c(C(C)(F)F)ncn(Cc3c(C)cc(C)[nH]c3=O)c2=O)c1
InChIInChI=1S/C22H20F2N4O3/c1-12-5-15(9-25)8-16(6-12)31-18-19(22(4,23)24)26-11-28(21(18)30)10-17-13(2)7-14(3)27-20(17)29/h5-8,11H,10H2,1-4H3,(H,27,29)
InChIKeyWQMYCEHMSOPPHQ-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.68
Rot. Bonds5

About 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile

3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile (PubChem CID 155328249) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
PubChem CID155328249
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Oc2c(C(C)(F)F)ncn(Cc3c(C)cc(C)[nH]c3=O)c2=O)c1
InChIInChI=1S/C22H20F2N4O3/c1-12-5-15(9-25)8-16(6-12)31-18-19(22(4,23)24)26-11-28(21(18)30)10-17-13(2)7-14(3)27-20(17)29/h5-8,11H,10H2,1-4H3,(H,27,29)
InChIKeyWQMYCEHMSOPPHQ-UHFFFAOYSA-N
XLogP3.68
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,1-difluoroethyl)-1-[[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 162618164
3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 163908444
3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 130436030
3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 166979887
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 135121192
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 162619846
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[3-(1,1-difluoroethyl)-6-hydroxy-1,6-dihydropyridazin-5-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 146260494
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 123849937
3-chloro-5-[1-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578689
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile?
The IUPAC name of 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile (CID 155328249) is 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile is Cc1cc(C#N)cc(Oc2c(C(C)(F)F)ncn(Cc3c(C)cc(C)[nH]c3=O)c2=O)c1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile?
The InChIKey is WQMYCEHMSOPPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-12-5-15(9-25)8-16(6-12)31-18-19(22(4,23)24)26-11-28(21(18)30)10-17-13(2)7-14(3)27-20(17)29/h5-8,11H,10H2,1-4H3,(H,27,29).
What are the key properties of 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile?
3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile has a molecular weight of 426.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile is sourced from PubChem (CID 155328249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).