5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione

C12H19BrN2O2 — CID 2306643

IUPAC5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(C)c(Br)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C12H19BrN2O2/c1-6-7-14-8(2)9(13)10(16)15(11(14)17)12(3,4)5/h6-7H2,1-5H3
InChIKeyKAVWMFZENJBNBQ-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.25
Rot. Bonds2

About 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione

5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione (PubChem CID 2306643) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione
PubChem CID2306643
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(C)c(Br)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C12H19BrN2O2/c1-6-7-14-8(2)9(13)10(16)15(11(14)17)12(3,4)5/h6-7H2,1-5H3
InChIKeyKAVWMFZENJBNBQ-UHFFFAOYSA-N
XLogP2.25
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione (CID 2306643) is 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione is CCCn1c(C)c(Br)c(=O)n(C(C)(C)C)c1=O.
What is the InChIKey of 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione?
The InChIKey is KAVWMFZENJBNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-6-7-14-8(2)9(13)10(16)15(11(14)17)12(3,4)5/h6-7H2,1-5H3.
What are the key properties of 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione?
5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione has a molecular weight of 303.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-6-methyl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 2306643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).