2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol

C12H10BrClFN3O — CID 123360463

IUPAC2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol
SMILESOCC(Nc1nc(Cl)ncc1F)c1cccc(Br)c1
InChIInChI=1S/C12H10BrClFN3O/c13-8-3-1-2-7(4-8)10(6-19)17-11-9(15)5-16-12(14)18-11/h1-5,10,19H,6H2,(H,16,17,18)
InChIKeyMVUMKGKTSFMAKU-UHFFFAOYSA-N
MW346.59 g/mol
LogP3.18
Rot. Bonds4

About 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol

2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol (PubChem CID 123360463) has the molecular formula C12H10BrClFN3O and a molecular weight of 346.59 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol
PubChem CID123360463
Molecular FormulaC12H10BrClFN3O
Molecular Weight346.59 g/mol
Exact Mass344.97
IUPAC Name2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol
SMILESOCC(Nc1nc(Cl)ncc1F)c1cccc(Br)c1
InChIInChI=1S/C12H10BrClFN3O/c13-8-3-1-2-7(4-8)10(6-19)17-11-9(15)5-16-12(14)18-11/h1-5,10,19H,6H2,(H,16,17,18)
InChIKeyMVUMKGKTSFMAKU-UHFFFAOYSA-N
XLogP3.18
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol?
The IUPAC name of 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol (CID 123360463) is 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol is OCC(Nc1nc(Cl)ncc1F)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol?
The InChIKey is MVUMKGKTSFMAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3O/c13-8-3-1-2-7(4-8)10(6-19)17-11-9(15)5-16-12(14)18-11/h1-5,10,19H,6H2,(H,16,17,18).
What are the key properties of 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol?
2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol has a molecular weight of 346.59 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 123360463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).