(2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

C10H13BrF3N3O2 — CID 71973612

IUPAC(2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CCC(F)(F)F)c1ncc(Br)cn1
InChIInChI=1S/C10H13BrF3N3O2/c11-7-3-15-9(16-4-7)17(5-8(19)6-18)2-1-10(12,13)14/h3-4,8,18-19H,1-2,5-6H2/t8-/m0/s1
InChIKeyZGRQGRCJAGXKKI-QMMMGPOBSA-N
MW344.13 g/mol
LogP1.35
Rot. Bonds6

About (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

(2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 71973612) has the molecular formula C10H13BrF3N3O2 and a molecular weight of 344.13 g/mol. Its IUPAC name is (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID71973612
Molecular FormulaC10H13BrF3N3O2
Molecular Weight344.13 g/mol
Exact Mass343.01
IUPAC Name(2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CCC(F)(F)F)c1ncc(Br)cn1
InChIInChI=1S/C10H13BrF3N3O2/c11-7-3-15-9(16-4-7)17(5-8(19)6-18)2-1-10(12,13)14/h3-4,8,18-19H,1-2,5-6H2/t8-/m0/s1
InChIKeyZGRQGRCJAGXKKI-QMMMGPOBSA-N
XLogP1.35
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol with MolForge

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Related Compounds

1-(5-Bromopyrimidin-2-yl)piperidin-4-ol
CID 4641125
(2S)-3-[pyrimidin-2-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 71922756
(2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 71973613
1-(5-Bromopyrimidin-2-yl)-2-fluoroethan-1-ol
CID 155823314
2-[(5-Bromopyrimidin-2-yl)-methylamino]ethanol
CID 11651560
(s)-(4-(5-Bromopyrimidin-2-yl)morpholin-2-yl)methanol
CID 129887934
1-((5-Bromopyrimidin-2-yl)amino)-3-methoxypropan-2-ol
CID 56791638
1-((5-Bromopyrimidin-2-yl)(methyl)amino)propan-2-ol
CID 63873219
(2S)-3-[(2-methylpyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 75494902
1-[(5-Bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 91642594
trans-4-Ethoxy-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-ol
CID 91780076
(2S)-4-[(5-bromopyrimidin-2-yl)-methylamino]butan-2-ol
CID 97575936

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 71973612) is (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is OC[C@@H](O)CN(CCC(F)(F)F)c1ncc(Br)cn1.
What is the InChIKey of (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is ZGRQGRCJAGXKKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13BrF3N3O2/c11-7-3-15-9(16-4-7)17(5-8(19)6-18)2-1-10(12,13)14/h3-4,8,18-19H,1-2,5-6H2/t8-/m0/s1.
What are the key properties of (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 344.13 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 71973612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).