methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate

C12H9BrFN3O2 — CID 116865037

IUPACmethyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Br)ccc2F)nc1N
InChIInChI=1S/C12H9BrFN3O2/c1-19-12(18)8-5-16-11(17-10(8)15)7-4-6(13)2-3-9(7)14/h2-5H,1H3,(H2,15,16,17)
InChIKeyPTUPWCPHZGHRLG-UHFFFAOYSA-N
MW326.13 g/mol
LogP2.41
Rot. Bonds2

About methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate

methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate (PubChem CID 116865037) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
PubChem CID116865037
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Namemethyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Br)ccc2F)nc1N
InChIInChI=1S/C12H9BrFN3O2/c1-19-12(18)8-5-16-11(17-10(8)15)7-4-6(13)2-3-9(7)14/h2-5H,1H3,(H2,15,16,17)
InChIKeyPTUPWCPHZGHRLG-UHFFFAOYSA-N
XLogP2.41
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate (CID 116865037) is methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(-c2cc(Br)ccc2F)nc1N.
What is the InChIKey of methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate?
The InChIKey is PTUPWCPHZGHRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c1-19-12(18)8-5-16-11(17-10(8)15)7-4-6(13)2-3-9(7)14/h2-5H,1H3,(H2,15,16,17).
What are the key properties of methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate?
methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate has a molecular weight of 326.13 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116865037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).