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

C9H11N3O3 — CID 102701728

IUPAC1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOC(C)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O3/c1-6(15-2)4-12-5-7(3-10)8(13)11-9(12)14/h5-6H,4H2,1-2H3,(H,11,13,14)
InChIKeyDDRFDKMHMRTTNW-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.56
Rot. Bonds3

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

1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 102701728) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID102701728
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOC(C)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O3/c1-6(15-2)4-12-5-7(3-10)8(13)11-9(12)14/h5-6H,4H2,1-2H3,(H,11,13,14)
InChIKeyDDRFDKMHMRTTNW-UHFFFAOYSA-N
XLogP-0.56
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 102701728) is 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile is COC(C)Cn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is DDRFDKMHMRTTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-6(15-2)4-12-5-7(3-10)8(13)11-9(12)14/h5-6H,4H2,1-2H3,(H,11,13,14).
What are the key properties of 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 209.20 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 102701728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).