1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile

C16H16N4O — CID 787457

IUPAC1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile
SMILESCN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1
InChIInChI=1S/C16H16N4O/c1-19(2)9-8-15-14(10-17)16(21)18-12-20(15)11-13-6-4-3-5-7-13/h3-9,12H,11H2,1-2H3/b9-8+
InChIKeyBMTOXJGOEYQBOF-CMDGGOBGSA-N
MW280.33 g/mol
LogP1.70
Rot. Bonds4

About 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile

1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile (PubChem CID 787457) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile
PubChem CID787457
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile
SMILESCN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1
InChIInChI=1S/C16H16N4O/c1-19(2)9-8-15-14(10-17)16(21)18-12-20(15)11-13-6-4-3-5-7-13/h3-9,12H,11H2,1-2H3/b9-8+
InChIKeyBMTOXJGOEYQBOF-CMDGGOBGSA-N
XLogP1.70
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile (CID 787457) is 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile is CN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile?
The InChIKey is BMTOXJGOEYQBOF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N4O/c1-19(2)9-8-15-14(10-17)16(21)18-12-20(15)11-13-6-4-3-5-7-13/h3-9,12H,11H2,1-2H3/b9-8+.
What are the key properties of 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile?
1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(E)-2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 787457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).