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

C9H11N3O3 — CID 13398269

IUPAC1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC(CO)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O3/c1-2-7(5-13)12-4-6(3-10)8(14)11-9(12)15/h4,7,13H,2,5H2,1H3,(H,11,14,15)
InChIKeyJXFDFBSGGCESDU-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.65
Rot. Bonds3

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

1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 13398269) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID13398269
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC(CO)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O3/c1-2-7(5-13)12-4-6(3-10)8(14)11-9(12)15/h4,7,13H,2,5H2,1H3,(H,11,14,15)
InChIKeyJXFDFBSGGCESDU-UHFFFAOYSA-N
XLogP-0.65
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Hydroxyethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 566009
1-Isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2779165
1-(2-Hydroxyethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 252221
3-Dimethylamino-4-hydroxybutylthymine
CID 452436
Cyanamide, (3-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)propyl)-, (R)-
CID 452437
2,4(1H,3H)-Pyrimidinedione, 1-(4-hydroxy-3-isocyanobutyl)-5-methyl-, (R)-
CID 452440
n1-(1,4-Dihydroxy-2-butyl) thymine
CID 11820544
1-(1-Hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 901778
1-(2-Hydroxypropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 4063210
1-(2-Hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 247971
1-(Sec-butyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 12261434
1-[(1R)-1-hydroxypropyl]-5-methylpyrimidine-2,4-dione
CID 173732027

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 13398269) is 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is CCC(CO)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is JXFDFBSGGCESDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-2-7(5-13)12-4-6(3-10)8(14)11-9(12)15/h4,7,13H,2,5H2,1H3,(H,11,14,15).
What are the key properties of 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 209.20 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 13398269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).