3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C19H14FN3O3 — CID 3418248

IUPAC3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C19H14FN3O3/c1-26-17-8-6-16(7-9-17)22-12-14(10-21)18(24)23(19(22)25)11-13-2-4-15(20)5-3-13/h2-9,12H,11H2,1H3
InChIKeyLZTYSYXIXUIICB-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.07
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 3418248) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID3418248
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C19H14FN3O3/c1-26-17-8-6-16(7-9-17)22-12-14(10-21)18(24)23(19(22)25)11-13-2-4-15(20)5-3-13/h2-9,12H,11H2,1H3
InChIKeyLZTYSYXIXUIICB-UHFFFAOYSA-N
XLogP2.07
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 3418248) is 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is COc1ccc(-n2cc(C#N)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is LZTYSYXIXUIICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3/c1-26-17-8-6-16(7-9-17)22-12-14(10-21)18(24)23(19(22)25)11-13-2-4-15(20)5-3-13/h2-9,12H,11H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 351.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 3418248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).