(2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol

C9H15N3O3 — CID 75398484

IUPAC(2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol
SMILESCOc1ccnc(N(C)C[C@H](O)CO)n1
InChIInChI=1S/C9H15N3O3/c1-12(5-7(14)6-13)9-10-4-3-8(11-9)15-2/h3-4,7,13-14H,5-6H2,1-2H3/t7-/m0/s1
InChIKeyPPWJZOSBSZLTPW-ZETCQYMHSA-N
MW213.24 g/mol
LogP-0.73
Rot. Bonds5

About (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol

(2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol (PubChem CID 75398484) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol
PubChem CID75398484
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name(2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol
SMILESCOc1ccnc(N(C)C[C@H](O)CO)n1
InChIInChI=1S/C9H15N3O3/c1-12(5-7(14)6-13)9-10-4-3-8(11-9)15-2/h3-4,7,13-14H,5-6H2,1-2H3/t7-/m0/s1
InChIKeyPPWJZOSBSZLTPW-ZETCQYMHSA-N
XLogP-0.73
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol (CID 75398484) is (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol is COc1ccnc(N(C)C[C@H](O)CO)n1.
What is the InChIKey of (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol?
The InChIKey is PPWJZOSBSZLTPW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-12(5-7(14)6-13)9-10-4-3-8(11-9)15-2/h3-4,7,13-14H,5-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol?
(2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol has a molecular weight of 213.24 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-methoxypyrimidin-2-yl)-methylamino]propane-1,2-diol is sourced from PubChem (CID 75398484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).