(2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol

C15H16BrF2N3O2 — CID 66554041

IUPAC(2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
SMILESCCc1cc(NC[C@@H](O)CO)nc(-c2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C15H16BrF2N3O2/c1-2-8-3-14(19-6-9(23)7-22)21-15(20-8)10-4-13(18)11(16)5-12(10)17/h3-5,9,22-23H,2,6-7H2,1H3,(H,19,20,21)/t9-/m1/s1
InChIKeyYVMZHLJYXXSDBX-SECBINFHSA-N
MW388.21 g/mol
LogP2.51
Rot. Bonds6

About (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol

(2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 66554041) has the molecular formula C15H16BrF2N3O2 and a molecular weight of 388.21 g/mol. Its IUPAC name is (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID66554041
Molecular FormulaC15H16BrF2N3O2
Molecular Weight388.21 g/mol
Exact Mass387.04
IUPAC Name(2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
SMILESCCc1cc(NC[C@@H](O)CO)nc(-c2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C15H16BrF2N3O2/c1-2-8-3-14(19-6-9(23)7-22)21-15(20-8)10-4-13(18)11(16)5-12(10)17/h3-5,9,22-23H,2,6-7H2,1H3,(H,19,20,21)/t9-/m1/s1
InChIKeyYVMZHLJYXXSDBX-SECBINFHSA-N
XLogP2.51
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol (CID 66554041) is (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol is CCc1cc(NC[C@@H](O)CO)nc(-c2cc(F)c(Br)cc2F)n1.
What is the InChIKey of (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is YVMZHLJYXXSDBX-SECBINFHSA-N. The full InChI is InChI=1S/C15H16BrF2N3O2/c1-2-8-3-14(19-6-9(23)7-22)21-15(20-8)10-4-13(18)11(16)5-12(10)17/h3-5,9,22-23H,2,6-7H2,1H3,(H,19,20,21)/t9-/m1/s1.
What are the key properties of (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol?
(2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 388.21 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 66554041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).