3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C19H13ClF3N5O4 — CID 86715278

IUPAC3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESCOc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c(OC)n1
InChIInChI=1S/C19H13ClF3N5O4/c1-30-16-11(7-25-18(27-16)31-2)8-28-9-26-15(19(21,22)23)14(17(28)29)32-13-4-10(6-24)3-12(20)5-13/h3-5,7,9H,8H2,1-2H3
InChIKeyLQLFTFAMBQFTLH-UHFFFAOYSA-N
MW467.79 g/mol
LogP3.43
Rot. Bonds6

About 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 86715278) has the molecular formula C19H13ClF3N5O4 and a molecular weight of 467.79 g/mol. Its IUPAC name is 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID86715278
Molecular FormulaC19H13ClF3N5O4
Molecular Weight467.79 g/mol
Exact Mass467.06
IUPAC Name3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESCOc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c(OC)n1
InChIInChI=1S/C19H13ClF3N5O4/c1-30-16-11(7-25-18(27-16)31-2)8-28-9-26-15(19(21,22)23)14(17(28)29)32-13-4-10(6-24)3-12(20)5-13/h3-5,7,9H,8H2,1-2H3
InChIKeyLQLFTFAMBQFTLH-UHFFFAOYSA-N
XLogP3.43
TPSA112.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.79
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[1-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 86715275
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
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-[[6-(difluoromethyl)-3-methoxy-1,2-dihydropyridazin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 144606174
3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 73442900
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-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715233

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 86715278) is 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is COc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c(OC)n1.
What is the InChIKey of 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is LQLFTFAMBQFTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O4/c1-30-16-11(7-25-18(27-16)31-2)8-28-9-26-15(19(21,22)23)14(17(28)29)32-13-4-10(6-24)3-12(20)5-13/h3-5,7,9H,8H2,1-2H3.
What are the key properties of 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 467.79 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 86715278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).