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

C14H15BrFN3O2 — CID 59467854

IUPAC(2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol
SMILESCc1cc(NC[C@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C14H15BrFN3O2/c1-8-4-13(17-6-10(21)7-20)19-14(18-8)9-2-3-11(15)12(16)5-9/h2-5,10,20-21H,6-7H2,1H3,(H,17,18,19)/t10-/m0/s1
InChIKeyKKARPHGXIVJIEA-JTQLQIEISA-N
MW356.20 g/mol
LogP2.12
Rot. Bonds5

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

(2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 59467854) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID59467854
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name(2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol
SMILESCc1cc(NC[C@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C14H15BrFN3O2/c1-8-4-13(17-6-10(21)7-20)19-14(18-8)9-2-3-11(15)12(16)5-9/h2-5,10,20-21H,6-7H2,1H3,(H,17,18,19)/t10-/m0/s1
InChIKeyKKARPHGXIVJIEA-JTQLQIEISA-N
XLogP2.12
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol with MolForge

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Related Compounds

AS1269574
CID 5332859
2-(4-bromophenyl)-6-methyl-N-(2-methylpropyl)pyrimidin-4-amine
CID 57393996
2-(4-bromophenyl)-N-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 57390457
(2R)-3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
CID 66554041
(2R)-3-[[2-(4-chloro-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
CID 66554043
(2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
CID 70684553
(2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
CID 70686699
(2R)-3-[[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol
CID 70693014
1-[[2-(4-Bromophenyl)-6-methylpyrimidin-4-yl]amino]propan-2-ol
CID 57392244
2-[[2-(4-Bromophenyl)-6-ethylpyrimidin-4-yl]amino]ethanol
CID 57402736
2-[[2-(4-Bromophenyl)-6-(difluoromethyl)pyrimidin-4-yl]amino]ethanol
CID 57402737
(2R)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol
CID 70682470

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol (CID 59467854) is (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol is Cc1cc(NC[C@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1.
What is the InChIKey of (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is KKARPHGXIVJIEA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c1-8-4-13(17-6-10(21)7-20)19-14(18-8)9-2-3-11(15)12(16)5-9/h2-5,10,20-21H,6-7H2,1H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol?
(2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 356.20 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 59467854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).