propan-2-yl 5-bromopyrimidine-2-carboxylate

C8H9BrN2O2 — CID 133061303

IUPACpropan-2-yl 5-bromopyrimidine-2-carboxylate
SMILESCC(C)OC(=O)c1ncc(Br)cn1
InChIInChI=1S/C8H9BrN2O2/c1-5(2)13-8(12)7-10-3-6(9)4-11-7/h3-5H,1-2H3
InChIKeyKHFWPJBQDJAWKT-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.80
Rot. Bonds2

About propan-2-yl 5-bromopyrimidine-2-carboxylate

propan-2-yl 5-bromopyrimidine-2-carboxylate (PubChem CID 133061303) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is propan-2-yl 5-bromopyrimidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-bromopyrimidine-2-carboxylate
PubChem CID133061303
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Namepropan-2-yl 5-bromopyrimidine-2-carboxylate
SMILESCC(C)OC(=O)c1ncc(Br)cn1
InChIInChI=1S/C8H9BrN2O2/c1-5(2)13-8(12)7-10-3-6(9)4-11-7/h3-5H,1-2H3
InChIKeyKHFWPJBQDJAWKT-UHFFFAOYSA-N
XLogP1.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 5-bromo-3-hydroxypyridine-2-carboxylate
CID 133062597
propan-2-yl 5-bromo-2-(dimethylamino)pyridine-3-carboxylate
CID 133054467
propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate
CID 133063626
propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate
CID 130572345
propan-2-yl 4-methylpyrimidine-2-carboxylate
CID 130832729
propan-2-yl 5-bromo-6-methoxypyridine-3-carboxylate
CID 133057466
propan-2-yl pyrazine-2-carboxylate
CID 3022328
CID 50923065
CID 50923065
methyl 5-bromo-2-propan-2-ylpyridine-3-carboxylate
CID 131443087
propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate
CID 172813446
propan-2-yl 3,5-dimethylpyridine-4-carboxylate
CID 177327214
propan-2-yl 4,6-dimethylpyridine-3-carboxylate
CID 121321019

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-bromopyrimidine-2-carboxylate?
The IUPAC name of propan-2-yl 5-bromopyrimidine-2-carboxylate (CID 133061303) is propan-2-yl 5-bromopyrimidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-bromopyrimidine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-bromopyrimidine-2-carboxylate is CC(C)OC(=O)c1ncc(Br)cn1.
What is the InChIKey of propan-2-yl 5-bromopyrimidine-2-carboxylate?
The InChIKey is KHFWPJBQDJAWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-5(2)13-8(12)7-10-3-6(9)4-11-7/h3-5H,1-2H3.
What are the key properties of propan-2-yl 5-bromopyrimidine-2-carboxylate?
propan-2-yl 5-bromopyrimidine-2-carboxylate has a molecular weight of 245.08 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-bromopyrimidine-2-carboxylate is sourced from PubChem (CID 133061303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).