(2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol

C7H10ClN3O — CID 94405683

IUPAC(2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
SMILESC[C@@H](CO)Nc1ccnc(Cl)n1
InChIInChI=1S/C7H10ClN3O/c1-5(4-12)10-6-2-3-9-7(8)11-6/h2-3,5,12H,4H2,1H3,(H,9,10,11)/t5-/m0/s1
InChIKeyJBHBOZWDEPQOTK-YFKPBYRVSA-N
MW187.63 g/mol
LogP0.92
Rot. Bonds3

About (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol

(2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol (PubChem CID 94405683) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
PubChem CID94405683
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC Name(2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
SMILESC[C@@H](CO)Nc1ccnc(Cl)n1
InChIInChI=1S/C7H10ClN3O/c1-5(4-12)10-6-2-3-9-7(8)11-6/h2-3,5,12H,4H2,1H3,(H,9,10,11)/t5-/m0/s1
InChIKeyJBHBOZWDEPQOTK-YFKPBYRVSA-N
XLogP0.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol (CID 94405683) is (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol is C[C@@H](CO)Nc1ccnc(Cl)n1.
What is the InChIKey of (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is JBHBOZWDEPQOTK-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10ClN3O/c1-5(4-12)10-6-2-3-9-7(8)11-6/h2-3,5,12H,4H2,1H3,(H,9,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol?
(2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 187.63 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 94405683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).