3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile

C19H14ClF2N5O3 — CID 153321051

IUPAC3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCc1nc(Cc2cc(C(F)F)n[nH]c2=O)n(C)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C19H14ClF2N5O3/c1-9-16(30-13-4-10(8-23)3-12(20)7-13)19(29)27(2)15(24-9)6-11-5-14(17(21)22)25-26-18(11)28/h3-5,7,17H,6H2,1-2H3,(H,26,28)
InChIKeyYYFPKDVWLJGNOU-UHFFFAOYSA-N
MW433.80 g/mol
LogP3.02
Rot. Bonds5

About 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 153321051) has the molecular formula C19H14ClF2N5O3 and a molecular weight of 433.80 g/mol. Its IUPAC name is 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID153321051
Molecular FormulaC19H14ClF2N5O3
Molecular Weight433.80 g/mol
Exact Mass433.08
IUPAC Name3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCc1nc(Cc2cc(C(F)F)n[nH]c2=O)n(C)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C19H14ClF2N5O3/c1-9-16(30-13-4-10(8-23)3-12(20)7-13)19(29)27(2)15(24-9)6-11-5-14(17(21)22)25-26-18(11)28/h3-5,7,17H,6H2,1-2H3,(H,26,28)
InChIKeyYYFPKDVWLJGNOU-UHFFFAOYSA-N
XLogP3.02
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 160896989
3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 121355291
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile
CID 69408806
[3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate
CID 118418123
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 73442900
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
CID 18456840
3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25028003
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-chloro-5-[6-oxo-1-[[6-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578966
3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847564

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 153321051) is 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile is Cc1nc(Cc2cc(C(F)F)n[nH]c2=O)n(C)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is YYFPKDVWLJGNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O3/c1-9-16(30-13-4-10(8-23)3-12(20)7-13)19(29)27(2)15(24-9)6-11-5-14(17(21)22)25-26-18(11)28/h3-5,7,17H,6H2,1-2H3,(H,26,28).
What are the key properties of 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 433.80 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 153321051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).