1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile

C10H13N3O3 — CID 79874880

IUPAC1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCOCC(C)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O3/c1-3-16-6-7(2)13-5-8(4-11)9(14)12-10(13)15/h5,7H,3,6H2,1-2H3,(H,12,14,15)
InChIKeyIDKHGXYWHGOQHI-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.01
Rot. Bonds4

About 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile

1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79874880) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79874880
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCOCC(C)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O3/c1-3-16-6-7(2)13-5-8(4-11)9(14)12-10(13)15/h5,7H,3,6H2,1-2H3,(H,12,14,15)
InChIKeyIDKHGXYWHGOQHI-UHFFFAOYSA-N
XLogP0.01
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79874880) is 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is CCOCC(C)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is IDKHGXYWHGOQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-3-16-6-7(2)13-5-8(4-11)9(14)12-10(13)15/h5,7H,3,6H2,1-2H3,(H,12,14,15).
What are the key properties of 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 223.23 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79874880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).