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

C10H13ClF3N3O2 — CID 71973613

IUPAC(2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CCC(F)(F)F)c1ncc(Cl)cn1
InChIInChI=1S/C10H13ClF3N3O2/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
InChIKeySUJHIKZGQQJZAD-QMMMGPOBSA-N
MW299.68 g/mol
LogP1.24
Rot. Bonds6

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

(2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 71973613) has the molecular formula C10H13ClF3N3O2 and a molecular weight of 299.68 g/mol. Its IUPAC name is (2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID71973613
Molecular FormulaC10H13ClF3N3O2
Molecular Weight299.68 g/mol
Exact Mass299.06
IUPAC Name(2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CCC(F)(F)F)c1ncc(Cl)cn1
InChIInChI=1S/C10H13ClF3N3O2/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
InChIKeySUJHIKZGQQJZAD-QMMMGPOBSA-N
XLogP1.24
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol
CID 97329547
(2S)-3-[pyrimidin-2-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 71922756
(2S)-3-[(5-bromopyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 71973612
2-((5-Chloropyrimidin-2-yl)(cyclopropyl)amino)ethan-1-ol
CID 71683355
(1R)-1-(5-fluoropyrimidin-2-yl)ethane-1,2-diol
CID 134542933
1-(5-Fluoropyrimidin-2-YL)ethane-1,2-diol
CID 134542934
(1S)-1-(5-fluoropyrimidin-2-yl)ethane-1,2-diol
CID 134544036
2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol
CID 170722483
4-(5-Chloropyrimidin-2-yl)-2,2-dimethyl-6-(trifluoromethyl)morpholine
CID 171994559
(R)-1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-ol
CID 60137937
1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-ol
CID 66519826
(S)-1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-ol
CID 66569914

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 71973613) is (2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is OC[C@@H](O)CN(CCC(F)(F)F)c1ncc(Cl)cn1.
What is the InChIKey of (2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is SUJHIKZGQQJZAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13ClF3N3O2/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-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 299.68 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-chloropyrimidin-2-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 71973613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).