(2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol

C8H12ClN3O — CID 97329547

IUPAC(2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol
SMILESC[C@@H](CO)N(C)c1ncc(Cl)cn1
InChIInChI=1S/C8H12ClN3O/c1-6(5-13)12(2)8-10-3-7(9)4-11-8/h3-4,6,13H,5H2,1-2H3/t6-/m0/s1
InChIKeyJDBRUTDKSYJSEU-LURJTMIESA-N
MW201.66 g/mol
LogP0.95
Rot. Bonds3

About (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol

(2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol (PubChem CID 97329547) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol
PubChem CID97329547
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name(2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol
SMILESC[C@@H](CO)N(C)c1ncc(Cl)cn1
InChIInChI=1S/C8H12ClN3O/c1-6(5-13)12(2)8-10-3-7(9)4-11-8/h3-4,6,13H,5H2,1-2H3/t6-/m0/s1
InChIKeyJDBRUTDKSYJSEU-LURJTMIESA-N
XLogP0.95
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol?
The IUPAC name of (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol (CID 97329547) is (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol is C[C@@H](CO)N(C)c1ncc(Cl)cn1.
What is the InChIKey of (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol?
The InChIKey is JDBRUTDKSYJSEU-LURJTMIESA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6(5-13)12(2)8-10-3-7(9)4-11-8/h3-4,6,13H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol?
(2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol has a molecular weight of 201.66 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol is sourced from PubChem (CID 97329547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).