1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C13H8N4O3 — CID 104850150

IUPAC1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1cc(C#N)ccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H8N4O3/c1-20-11-4-8(5-14)2-3-10(11)17-7-9(6-15)12(18)16-13(17)19/h2-4,7H,1H3,(H,16,18,19)
InChIKeyUZVWYZMOGXOBLE-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.28
Rot. Bonds2

About 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 104850150) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID104850150
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1cc(C#N)ccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H8N4O3/c1-20-11-4-8(5-14)2-3-10(11)17-7-9(6-15)12(18)16-13(17)19/h2-4,7H,1H3,(H,16,18,19)
InChIKeyUZVWYZMOGXOBLE-UHFFFAOYSA-N
XLogP0.28
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875212
1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875390
1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79874877
1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 608339
1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519644
1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79873758
1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875583
1-(2-bromophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519698
1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519673
2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile
CID 70547650
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
CID 104849274
1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519702

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 104850150) is 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is COc1cc(C#N)ccc1-n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is UZVWYZMOGXOBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c1-20-11-4-8(5-14)2-3-10(11)17-7-9(6-15)12(18)16-13(17)19/h2-4,7H,1H3,(H,16,18,19).
What are the key properties of 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 268.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 104850150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).