(1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol

C13H15N3O2 — CID 72913467

IUPAC(1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol
SMILESOC[C@H](Nc1ccncn1)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H15N3O2/c17-8-11(16-12-6-7-14-9-15-12)13(18)10-4-2-1-3-5-10/h1-7,9,11,13,17-18H,8H2,(H,14,15,16)/t11-,13-/m0/s1
InChIKeyKTTBEKZXKLKMNY-AAEUAGOBSA-N
MW245.28 g/mol
LogP0.98
Rot. Bonds5

About (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol

(1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol (PubChem CID 72913467) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol
PubChem CID72913467
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol
SMILESOC[C@H](Nc1ccncn1)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H15N3O2/c17-8-11(16-12-6-7-14-9-15-12)13(18)10-4-2-1-3-5-10/h1-7,9,11,13,17-18H,8H2,(H,14,15,16)/t11-,13-/m0/s1
InChIKeyKTTBEKZXKLKMNY-AAEUAGOBSA-N
XLogP0.98
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol?
The IUPAC name of (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol (CID 72913467) is (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol.
What is the SMILES notation for (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol?
The canonical SMILES for (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol is OC[C@H](Nc1ccncn1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol?
The InChIKey is KTTBEKZXKLKMNY-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-8-11(16-12-6-7-14-9-15-12)13(18)10-4-2-1-3-5-10/h1-7,9,11,13,17-18H,8H2,(H,14,15,16)/t11-,13-/m0/s1.
What are the key properties of (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol?
(1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol has a molecular weight of 245.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol is sourced from PubChem (CID 72913467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).