1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile

C9H11N3O3 — CID 901778

IUPAC1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C)(CO)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O3/c1-9(2,5-13)12-4-6(3-10)7(14)11-8(12)15/h4,13H,5H2,1-2H3,(H,11,14,15)
InChIKeyHIIUMGUZCPAKHQ-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.86
Rot. Bonds2

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

1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 901778) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID901778
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C)(CO)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O3/c1-9(2,5-13)12-4-6(3-10)7(14)11-8(12)15/h4,13H,5H2,1-2H3,(H,11,14,15)
InChIKeyHIIUMGUZCPAKHQ-UHFFFAOYSA-N
XLogP-0.86
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.86
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
1-(3-Hydroxypropyl)-5-methylpyrimidine-2,4(1H,3H)-dione
CID 14449531
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-(Ethoxymethyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 12797756
1-(2-Hydroxypropyl)-5-methylpyrimidine-2,4(1H,3H)-dione
CID 65574225
1-[(2R)-2-hydroxybutyl]-5-methylpyrimidine-2,4-dione
CID 89578386
3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 151420353
1-[(1R)-1-hydroxypropyl]-5-methylpyrimidine-2,4-dione
CID 173732027

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 901778) is 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is CC(C)(CO)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is HIIUMGUZCPAKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-9(2,5-13)12-4-6(3-10)7(14)11-8(12)15/h4,13H,5H2,1-2H3,(H,11,14,15).
What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 209.20 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpropan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 901778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).