1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile

C19H22N4O3 — CID 1471802

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(CCn2cnc(=O)c(C#N)c2C=CN(C)C)cc1OC
InChIInChI=1S/C19H22N4O3/c1-22(2)9-8-16-15(12-20)19(24)21-13-23(16)10-7-14-5-6-17(25-3)18(11-14)26-4/h5-6,8-9,11,13H,7,10H2,1-4H3
InChIKeyZCQYDBPDKNZSSO-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.91
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile (PubChem CID 1471802) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile
PubChem CID1471802
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(CCn2cnc(=O)c(C#N)c2C=CN(C)C)cc1OC
InChIInChI=1S/C19H22N4O3/c1-22(2)9-8-16-15(12-20)19(24)21-13-23(16)10-7-14-5-6-17(25-3)18(11-14)26-4/h5-6,8-9,11,13H,7,10H2,1-4H3
InChIKeyZCQYDBPDKNZSSO-UHFFFAOYSA-N
XLogP1.91
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile
CID 167905632
methyl 6-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)ethenyl]-5-oxo-1,6-naphthyridine-3-carboxylate
CID 71946637
N-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-4-oxoquinazolin-7-yl]acetamide
CID 53339983
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3040797
N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide
CID 993053
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112545
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127
4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 17409552
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118180
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile (CID 1471802) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile is COc1ccc(CCn2cnc(=O)c(C#N)c2C=CN(C)C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile?
The InChIKey is ZCQYDBPDKNZSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-22(2)9-8-16-15(12-20)19(24)21-13-23(16)10-7-14-5-6-17(25-3)18(11-14)26-4/h5-6,8-9,11,13H,7,10H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 1471802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).