3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile

C20H16ClN3O3 — CID 121355292

IUPAC3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCOc1ccc(Cn2cnc(C)c(Oc3cc(Cl)cc(C#N)c3)c2=O)cc1
InChIInChI=1S/C20H16ClN3O3/c1-13-19(27-18-8-15(10-22)7-16(21)9-18)20(25)24(12-23-13)11-14-3-5-17(26-2)6-4-14/h3-9,12H,11H2,1-2H3
InChIKeyXOTOFRQUCAZASN-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.93
Rot. Bonds5

About 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 121355292) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID121355292
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCOc1ccc(Cn2cnc(C)c(Oc3cc(Cl)cc(C#N)c3)c2=O)cc1
InChIInChI=1S/C20H16ClN3O3/c1-13-19(27-18-8-15(10-22)7-16(21)9-18)20(25)24(12-23-13)11-14-3-5-17(26-2)6-4-14/h3-9,12H,11H2,1-2H3
InChIKeyXOTOFRQUCAZASN-UHFFFAOYSA-N
XLogP3.93
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355330
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-[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
3-chloro-5-[4-methyl-1-[(4-methyl-5-oxopyrazin-2-yl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile;3-chloro-5-[4-methyl-6-oxo-1-[(6-oxo-1H-pyrazin-3-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 157300573
6-[[5-(3-chloro-5-cyanophenoxy)-4-methyl-6-oxo-2-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylic acid
CID 150878173
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 156903786
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-ethenyl-4-[1-[(4-methoxyphenyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 151044014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 121355292) is 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile is COc1ccc(Cn2cnc(C)c(Oc3cc(Cl)cc(C#N)c3)c2=O)cc1.
What is the InChIKey of 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is XOTOFRQUCAZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-13-19(27-18-8-15(10-22)7-16(21)9-18)20(25)24(12-23-13)11-14-3-5-17(26-2)6-4-14/h3-9,12H,11H2,1-2H3.
What are the key properties of 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 381.82 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 121355292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).