2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile

C10H13N3O2 — CID 121206665

IUPAC2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile
SMILESCC(C)(C)c1cc(=O)[nH]c(=O)n1CC#N
InChIInChI=1S/C10H13N3O2/c1-10(2,3)7-6-8(14)12-9(15)13(7)5-4-11/h6H,5H2,1-3H3,(H,12,14,15)
InChIKeyMZFNHFLSAPRJOP-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.36
Rot. Bonds1

About 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile

2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile (PubChem CID 121206665) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile
PubChem CID121206665
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile
SMILESCC(C)(C)c1cc(=O)[nH]c(=O)n1CC#N
InChIInChI=1S/C10H13N3O2/c1-10(2,3)7-6-8(14)12-9(15)13(7)5-4-11/h6H,5H2,1-3H3,(H,12,14,15)
InChIKeyMZFNHFLSAPRJOP-UHFFFAOYSA-N
XLogP0.36
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-1-propylpyrimidine-2,4-dione
CID 121206645
1-(2-ethoxyethyl)-6-(trichloromethyl)pyrimidine-2,4-dione
CID 71202000
2-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)acetonitrile
CID 83415021
2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 143785897
6-hydroxy-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-2,4-dione
CID 106211142
6-hydroxy-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
CID 34175357
3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid
CID 83852271
3-(3,3-dimethylbutyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 20792975
2-(2-tert-butylimidazol-1-yl)acetonitrile
CID 82561565
6-amino-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 63964773
2-tert-butyl-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978262
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
CID 82143749

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile (CID 121206665) is 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile is CC(C)(C)c1cc(=O)[nH]c(=O)n1CC#N.
What is the InChIKey of 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The InChIKey is MZFNHFLSAPRJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-10(2,3)7-6-8(14)12-9(15)13(7)5-4-11/h6H,5H2,1-3H3,(H,12,14,15).
What are the key properties of 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile has a molecular weight of 207.23 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-2,4-dioxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 121206665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).