4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile

C13H11N3O3 — CID 107103957

IUPAC4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2c(=O)cc[nH]c2=O)ccc1C#N
InChIInChI=1S/C13H11N3O3/c1-19-11-6-9(2-3-10(11)7-14)8-16-12(17)4-5-15-13(16)18/h2-6H,8H2,1H3,(H,15,18)
InChIKeyAXTCKKRQWDUSFG-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.47
Rot. Bonds3

About 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile

4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile (PubChem CID 107103957) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
PubChem CID107103957
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2c(=O)cc[nH]c2=O)ccc1C#N
InChIInChI=1S/C13H11N3O3/c1-19-11-6-9(2-3-10(11)7-14)8-16-12(17)4-5-15-13(16)18/h2-6H,8H2,1H3,(H,15,18)
InChIKeyAXTCKKRQWDUSFG-UHFFFAOYSA-N
XLogP0.47
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 107104033
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
2-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-4-fluorobenzonitrile
CID 114014805
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793163
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
4-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788475
2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106793389
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
CID 106788437

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile (CID 107103957) is 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile is COc1cc(Cn2c(=O)cc[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is AXTCKKRQWDUSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-19-11-6-9(2-3-10(11)7-14)8-16-12(17)4-5-15-13(16)18/h2-6H,8H2,1H3,(H,15,18).
What are the key properties of 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile?
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 257.25 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 107103957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).