3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile

C9H11N3O2 — CID 151420353

IUPAC3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)n1c(=O)[nH]cc(C#N)c1=O
InChIInChI=1S/C9H11N3O2/c1-9(2,3)12-7(13)6(4-10)5-11-8(12)14/h5H,1-3H3,(H,11,14)
InChIKeyPAKHRVPRMGCFFX-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.16
Rot. Bonds

About 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile

3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile (PubChem CID 151420353) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
PubChem CID151420353
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)n1c(=O)[nH]cc(C#N)c1=O
InChIInChI=1S/C9H11N3O2/c1-9(2,3)12-7(13)6(4-10)5-11-8(12)14/h5H,1-3H3,(H,11,14)
InChIKeyPAKHRVPRMGCFFX-UHFFFAOYSA-N
XLogP0.16
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile (CID 151420353) is 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile is CC(C)(C)n1c(=O)[nH]cc(C#N)c1=O.
What is the InChIKey of 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PAKHRVPRMGCFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-9(2,3)12-7(13)6(4-10)5-11-8(12)14/h5H,1-3H3,(H,11,14).
What are the key properties of 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 193.21 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 151420353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).