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

C15H15N3O2 — CID 15958286

IUPAC2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1ccc(Cn2c(=O)ccn(CC#N)c2=O)cc1C
InChIInChI=1S/C15H15N3O2/c1-11-3-4-13(9-12(11)2)10-18-14(19)5-7-17(8-6-16)15(18)20/h3-5,7,9H,8,10H2,1-2H3
InChIKeyUJXIKHXUCBISIC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.20
Rot. Bonds3

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

2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 15958286) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID15958286
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1ccc(Cn2c(=O)ccn(CC#N)c2=O)cc1C
InChIInChI=1S/C15H15N3O2/c1-11-3-4-13(9-12(11)2)10-18-14(19)5-7-17(8-6-16)15(18)20/h3-5,7,9H,8,10H2,1-2H3
InChIKeyUJXIKHXUCBISIC-UHFFFAOYSA-N
XLogP1.20
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 15958286) is 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1ccc(Cn2c(=O)ccn(CC#N)c2=O)cc1C.
What is the InChIKey of 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is UJXIKHXUCBISIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-3-4-13(9-12(11)2)10-18-14(19)5-7-17(8-6-16)15(18)20/h3-5,7,9H,8,10H2,1-2H3.
What are the key properties of 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 15958286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).