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

C8H9N3O3 — CID 4063210

IUPAC1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O3/c1-5(12)3-11-4-6(2-9)7(13)10-8(11)14/h4-5,12H,3H2,1H3,(H,10,13,14)
InChIKeyDGKNHPJVEFCJQW-UHFFFAOYSA-N
MW195.18 g/mol
LogP-1.21
Rot. Bonds2

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

1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 4063210) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID4063210
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O3/c1-5(12)3-11-4-6(2-9)7(13)10-8(11)14/h4-5,12H,3H2,1H3,(H,10,13,14)
InChIKeyDGKNHPJVEFCJQW-UHFFFAOYSA-N
XLogP-1.21
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 4063210) is 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile is CC(O)Cn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is DGKNHPJVEFCJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-5(12)3-11-4-6(2-9)7(13)10-8(11)14/h4-5,12H,3H2,1H3,(H,10,13,14).
What are the key properties of 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 195.18 g/mol, XLogP of -1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 4063210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).