2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C15H15N3O4 — CID 15958292

IUPAC2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCOc1cc(Cn2c(=O)ccn(CC#N)c2=O)cc(OC)c1
InChIInChI=1S/C15H15N3O4/c1-21-12-7-11(8-13(9-12)22-2)10-18-14(19)3-5-17(6-4-16)15(18)20/h3,5,7-9H,6,10H2,1-2H3
InChIKeyUMPTUEXGSZARIC-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.60
Rot. Bonds5

About 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 15958292) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID15958292
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCOc1cc(Cn2c(=O)ccn(CC#N)c2=O)cc(OC)c1
InChIInChI=1S/C15H15N3O4/c1-21-12-7-11(8-13(9-12)22-2)10-18-14(19)3-5-17(6-4-16)15(18)20/h3,5,7-9H,6,10H2,1-2H3
InChIKeyUMPTUEXGSZARIC-UHFFFAOYSA-N
XLogP0.60
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 15958292) is 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is COc1cc(Cn2c(=O)ccn(CC#N)c2=O)cc(OC)c1.
What is the InChIKey of 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is UMPTUEXGSZARIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-21-12-7-11(8-13(9-12)22-2)10-18-14(19)3-5-17(6-4-16)15(18)20/h3,5,7-9H,6,10H2,1-2H3.
What are the key properties of 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 301.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 15958292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).