1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C15H15N3O4 — CID 2763641

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(CCn2cc(C#N)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C15H15N3O4/c1-21-12-4-3-10(7-13(12)22-2)5-6-18-9-11(8-16)14(19)17-15(18)20/h3-4,7,9H,5-6H2,1-2H3,(H,17,19,20)
InChIKeyGGXPOPOJIYPYQT-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.67
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 2763641) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID2763641
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(CCn2cc(C#N)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C15H15N3O4/c1-21-12-4-3-10(7-13(12)22-2)5-6-18-9-11(8-16)14(19)17-15(18)20/h3-4,7,9H,5-6H2,1-2H3,(H,17,19,20)
InChIKeyGGXPOPOJIYPYQT-UHFFFAOYSA-N
XLogP0.67
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-pyrrole-2,5-dione
CID 282938
2-Cyano-N-(2-(3,4-dimethoxy-phenyl)-ethyl)-acetamide
CID 302558
1-(2-Methoxyphenethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2823142
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 4825908
N-[2-(3,4-diethoxyphenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 18105462
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 651760
5-[3-(Diethylamino)propyliminomethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 3746828
N-(3,4-dimethoxyphenethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
CID 5310476
3-(2-Cyclohex-1-enyl-ethyl)-5-[(E)-3-(3,4-dimethoxy-phenyl)-acryloyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 6220154
N-(3,4-dimethoxybenzyl)-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide
CID 45280802
6-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4(1H,3H)-pyrimidinedione
CID 686786
Urea, N-(3,4-dimethoxyphenethyl)-N-methyl-
CID 3052717

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 2763641) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is COc1ccc(CCn2cc(C#N)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is GGXPOPOJIYPYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-21-12-4-3-10(7-13(12)22-2)5-6-18-9-11(8-16)14(19)17-15(18)20/h3-4,7,9H,5-6H2,1-2H3,(H,17,19,20).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 301.30 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 2763641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).