(2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol

C9H15N3O — CID 94586923

IUPAC(2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1ccnc(C)n1
InChIInChI=1S/C9H15N3O/c1-3-8(6-13)12-9-4-5-10-7(2)11-9/h4-5,8,13H,3,6H2,1-2H3,(H,10,11,12)/t8-/m0/s1
InChIKeyNSKWFCWKGXFHDF-QMMMGPOBSA-N
MW181.24 g/mol
LogP0.97
Rot. Bonds4

About (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol

(2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol (PubChem CID 94586923) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol
PubChem CID94586923
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name(2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1ccnc(C)n1
InChIInChI=1S/C9H15N3O/c1-3-8(6-13)12-9-4-5-10-7(2)11-9/h4-5,8,13H,3,6H2,1-2H3,(H,10,11,12)/t8-/m0/s1
InChIKeyNSKWFCWKGXFHDF-QMMMGPOBSA-N
XLogP0.97
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol?
The IUPAC name of (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol (CID 94586923) is (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol?
The canonical SMILES for (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol is CC[C@@H](CO)Nc1ccnc(C)n1.
What is the InChIKey of (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol?
The InChIKey is NSKWFCWKGXFHDF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-8(6-13)12-9-4-5-10-7(2)11-9/h4-5,8,13H,3,6H2,1-2H3,(H,10,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol?
(2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol has a molecular weight of 181.24 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 94586923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).