[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate

C17H14BrN3O3 — CID 9148582

IUPAC[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate
SMILESCc1cc(C)nc(Nc2ccc(OC(=O)c3ccc(Br)o3)cc2)n1
InChIInChI=1S/C17H14BrN3O3/c1-10-9-11(2)20-17(19-10)21-12-3-5-13(6-4-12)23-16(22)14-7-8-15(18)24-14/h3-9H,1-2H3,(H,19,20,21)
InChIKeySHLKZDRKRVJUIL-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.41
Rot. Bonds4

About [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate

[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate (PubChem CID 9148582) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate
PubChem CID9148582
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate
SMILESCc1cc(C)nc(Nc2ccc(OC(=O)c3ccc(Br)o3)cc2)n1
InChIInChI=1S/C17H14BrN3O3/c1-10-9-11(2)20-17(19-10)21-12-3-5-13(6-4-12)23-16(22)14-7-8-15(18)24-14/h3-9H,1-2H3,(H,19,20,21)
InChIKeySHLKZDRKRVJUIL-UHFFFAOYSA-N
XLogP4.41
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 27478387
[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate
CID 9148718
pyridin-3-yl 5-bromofuran-2-carboxylate
CID 5244119
2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide
CID 108743598
5-bromo-N-[4-methyl-2,6-bis(4-methylanilino)pyrimidin-5-yl]furan-2-carboxamide
CID 46324045
4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol
CID 741703
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate
CID 9147872
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
CID 17149583
(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
CID 17162377
3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
CID 108765874
[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate
CID 18077233

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate (CID 9148582) is [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate is Cc1cc(C)nc(Nc2ccc(OC(=O)c3ccc(Br)o3)cc2)n1.
What is the InChIKey of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate?
The InChIKey is SHLKZDRKRVJUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-10-9-11(2)20-17(19-10)21-12-3-5-13(6-4-12)23-16(22)14-7-8-15(18)24-14/h3-9H,1-2H3,(H,19,20,21).
What are the key properties of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate?
[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 9148582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).