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

C15H17BrFN3O2 — CID 70684553

IUPAC(2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
SMILESCCc1cc(NC[C@@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C15H17BrFN3O2/c1-2-10-6-14(18-7-11(22)8-21)20-15(19-10)9-3-4-12(16)13(17)5-9/h3-6,11,21-22H,2,7-8H2,1H3,(H,18,19,20)/t11-/m1/s1
InChIKeyKSAQSTZDZQPHSX-LLVKDONJSA-N
MW370.22 g/mol
LogP2.37
Rot. Bonds6

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

(2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 70684553) has the molecular formula C15H17BrFN3O2 and a molecular weight of 370.22 g/mol. Its IUPAC name is (2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID70684553
Molecular FormulaC15H17BrFN3O2
Molecular Weight370.22 g/mol
Exact Mass369.05
IUPAC Name(2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
SMILESCCc1cc(NC[C@@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C15H17BrFN3O2/c1-2-10-6-14(18-7-11(22)8-21)20-15(19-10)9-3-4-12(16)13(17)5-9/h3-6,11,21-22H,2,7-8H2,1H3,(H,18,19,20)/t11-/m1/s1
InChIKeyKSAQSTZDZQPHSX-LLVKDONJSA-N
XLogP2.37
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of (2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol (CID 70684553) is (2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol is CCc1cc(NC[C@@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1.
What is the InChIKey of (2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is KSAQSTZDZQPHSX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17BrFN3O2/c1-2-10-6-14(18-7-11(22)8-21)20-15(19-10)9-3-4-12(16)13(17)5-9/h3-6,11,21-22H,2,7-8H2,1H3,(H,18,19,20)/t11-/m1/s1.
What are the key properties of (2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol?
(2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 370.22 g/mol, XLogP of 2.37, 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-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 70684553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).