methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate

C12H8BrClFN3O2 — CID 67210714

IUPACmethyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2F)nc(N)c1Br
InChIInChI=1S/C12H8BrClFN3O2/c1-20-12(19)9-8(13)10(16)18-11(17-9)6-3-2-5(14)4-7(6)15/h2-4H,1H3,(H2,16,17,18)
InChIKeyHSJWLCXBMNTICO-UHFFFAOYSA-N
MW360.57 g/mol
LogP3.07
Rot. Bonds2

About methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate

methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate (PubChem CID 67210714) has the molecular formula C12H8BrClFN3O2 and a molecular weight of 360.57 g/mol. Its IUPAC name is methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate
PubChem CID67210714
Molecular FormulaC12H8BrClFN3O2
Molecular Weight360.57 g/mol
Exact Mass358.95
IUPAC Namemethyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2F)nc(N)c1Br
InChIInChI=1S/C12H8BrClFN3O2/c1-20-12(19)9-8(13)10(16)18-11(17-9)6-3-2-5(14)4-7(6)15/h2-4H,1H3,(H2,16,17,18)
InChIKeyHSJWLCXBMNTICO-UHFFFAOYSA-N
XLogP3.07
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate (CID 67210714) is methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)cc2F)nc(N)c1Br.
What is the InChIKey of methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate?
The InChIKey is HSJWLCXBMNTICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN3O2/c1-20-12(19)9-8(13)10(16)18-11(17-9)6-3-2-5(14)4-7(6)15/h2-4H,1H3,(H2,16,17,18).
What are the key properties of methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate?
methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate has a molecular weight of 360.57 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-bromo-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 67210714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).