4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C18H22N4O4 — CID 17409552

IUPAC4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCOc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC
InChIInChI=1S/C18H22N4O4/c1-6-26-14-8-7-12(9-15(14)25-5)11-20(2)16-13(10-19)17(23)22(4)18(24)21(16)3/h7-9H,6,11H2,1-5H3
InChIKeyJIFOPNXDMZFKDQ-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.00
Rot. Bonds6

About 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 17409552) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID17409552
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCOc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC
InChIInChI=1S/C18H22N4O4/c1-6-26-14-8-7-12(9-15(14)25-5)11-20(2)16-13(10-19)17(23)22(4)18(24)21(16)3/h7-9H,6,11H2,1-5H3
InChIKeyJIFOPNXDMZFKDQ-UHFFFAOYSA-N
XLogP1.00
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
4-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 24587808
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671
1,3-dimethyl-4-[methyl-[3-(2-methylimidazol-1-yl)propyl]amino]-2,6-dioxopyrimidine-5-carbonitrile
CID 133398106
6-amino-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 16620465
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 4795561
3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile
CID 18154612
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95775304
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 9235600
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111925

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 17409552) is 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CCOc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC.
What is the InChIKey of 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is JIFOPNXDMZFKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-6-26-14-8-7-12(9-15(14)25-5)11-20(2)16-13(10-19)17(23)22(4)18(24)21(16)3/h7-9H,6,11H2,1-5H3.
What are the key properties of 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 17409552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).