3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C19H15N3O3 — CID 2821958

IUPAC3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C19H15N3O3/c1-25-17-9-7-16(8-10-17)21-13-15(11-20)18(23)22(19(21)24)12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3
InChIKeyWBOKEHCDAGYTFK-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.93
Rot. Bonds4

About 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 2821958) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID2821958
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C19H15N3O3/c1-25-17-9-7-16(8-10-17)21-13-15(11-20)18(23)22(19(21)24)12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3
InChIKeyWBOKEHCDAGYTFK-UHFFFAOYSA-N
XLogP1.93
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 2821958) is 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is COc1ccc(-n2cc(C#N)c(=O)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is WBOKEHCDAGYTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-25-17-9-7-16(8-10-17)21-13-15(11-20)18(23)22(19(21)24)12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3.
What are the key properties of 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 333.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 2821958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).