1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile

C8H9N3O3 — CID 12797756

IUPAC1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCOCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O3/c1-2-14-5-11-4-6(3-9)7(12)10-8(11)13/h4H,2,5H2,1H3,(H,10,12,13)
InChIKeyPYUCXESPQOSBFF-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.60
Rot. Bonds3

About 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 12797756) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID12797756
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCOCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O3/c1-2-14-5-11-4-6(3-9)7(12)10-8(11)13/h4H,2,5H2,1H3,(H,10,12,13)
InChIKeyPYUCXESPQOSBFF-UHFFFAOYSA-N
XLogP-0.60
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 12797756) is 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile is CCOCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is PYUCXESPQOSBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-2-14-5-11-4-6(3-9)7(12)10-8(11)13/h4H,2,5H2,1H3,(H,10,12,13).
What are the key properties of 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 195.18 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 12797756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).