5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione

C9H11BrN2O4 — CID 134875875

IUPAC5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione
SMILESCO[C@@H]([C@H]1CO1)n1cc(Br)c(=O)n(C)c1=O
InChIInChI=1S/C9H11BrN2O4/c1-11-7(13)5(10)3-12(9(11)14)8(15-2)6-4-16-6/h3,6,8H,4H2,1-2H3/t6-,8+/m1/s1
InChIKeyBDTPWQNWAMWFPE-SVRRBLITSA-N
MW291.10 g/mol
LogP-0.15
Rot. Bonds3

About 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione

5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione (PubChem CID 134875875) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione
PubChem CID134875875
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione
SMILESCO[C@@H]([C@H]1CO1)n1cc(Br)c(=O)n(C)c1=O
InChIInChI=1S/C9H11BrN2O4/c1-11-7(13)5(10)3-12(9(11)14)8(15-2)6-4-16-6/h3,6,8H,4H2,1-2H3/t6-,8+/m1/s1
InChIKeyBDTPWQNWAMWFPE-SVRRBLITSA-N
XLogP-0.15
TPSA65.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione (CID 134875875) is 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione is CO[C@@H]([C@H]1CO1)n1cc(Br)c(=O)n(C)c1=O.
What is the InChIKey of 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is BDTPWQNWAMWFPE-SVRRBLITSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c1-11-7(13)5(10)3-12(9(11)14)8(15-2)6-4-16-6/h3,6,8H,4H2,1-2H3/t6-,8+/m1/s1.
What are the key properties of 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione?
5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 291.10 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(S)-methoxy-[(2R)-oxiran-2-yl]methyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 134875875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).