2-tert-butyl-1,4-dihydropyrimidine-5,6-dione

C8H12N2O2 — CID 70411574

IUPAC2-tert-butyl-1,4-dihydropyrimidine-5,6-dione
SMILESCC(C)(C)C1=NCC(=O)C(=O)N1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)7-9-4-5(11)6(12)10-7/h4H2,1-3H3,(H,9,10,12)
InChIKeyBKDZXVFWCMOASS-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.13
Rot. Bonds

About 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione

2-tert-butyl-1,4-dihydropyrimidine-5,6-dione (PubChem CID 70411574) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione.

Molecular Properties

Compound Name2-tert-butyl-1,4-dihydropyrimidine-5,6-dione
PubChem CID70411574
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-tert-butyl-1,4-dihydropyrimidine-5,6-dione
SMILESCC(C)(C)C1=NCC(=O)C(=O)N1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)7-9-4-5(11)6(12)10-7/h4H2,1-3H3,(H,9,10,12)
InChIKeyBKDZXVFWCMOASS-UHFFFAOYSA-N
XLogP0.13
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1,4-dihydropyrimidine-5,6-dione
CID 21139506
2-tert-butyl-4,5-dihydro-1H-pyrimidin-6-one
CID 59765868
2-Propan-2-yl-1,4-dihydropyrimidine-5,6-dione
CID 70411664
2-(2-aminoethyl)-5,5-dimethyl-1H-pyrimidine-4,6-dione
CID 79501391

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione?
The IUPAC name of 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione (CID 70411574) is 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione.
What is the SMILES notation for 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione?
The canonical SMILES for 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione is CC(C)(C)C1=NCC(=O)C(=O)N1.
What is the InChIKey of 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione?
The InChIKey is BKDZXVFWCMOASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,3)7-9-4-5(11)6(12)10-7/h4H2,1-3H3,(H,9,10,12).
What are the key properties of 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione?
2-tert-butyl-1,4-dihydropyrimidine-5,6-dione has a molecular weight of 168.20 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-dihydropyrimidine-5,6-dione is sourced from PubChem (CID 70411574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).