1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile

C12H17N3O3 — CID 114168934

IUPAC1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC(CC)C(O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O3/c1-3-8(4-2)10(16)7-15-6-9(5-13)11(17)14-12(15)18/h6,8,10,16H,3-4,7H2,1-2H3,(H,14,17,18)
InChIKeyORZBSQVGQVETTO-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.21
Rot. Bonds5

About 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 114168934) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID114168934
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC(CC)C(O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O3/c1-3-8(4-2)10(16)7-15-6-9(5-13)11(17)14-12(15)18/h6,8,10,16H,3-4,7H2,1-2H3,(H,14,17,18)
InChIKeyORZBSQVGQVETTO-UHFFFAOYSA-N
XLogP0.21
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 114168934) is 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile is CCC(CC)C(O)Cn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is ORZBSQVGQVETTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-8(4-2)10(16)7-15-6-9(5-13)11(17)14-12(15)18/h6,8,10,16H,3-4,7H2,1-2H3,(H,14,17,18).
What are the key properties of 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 114168934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).