1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol

C12H21N3OS — CID 115476345

IUPAC1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1cnc(SCC(O)CNC(C)(C)C)nc1
InChIInChI=1S/C12H21N3OS/c1-9-5-13-11(14-6-9)17-8-10(16)7-15-12(2,3)4/h5-6,10,15-16H,7-8H2,1-4H3
InChIKeyRSVGTCZIFNCJHQ-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.63
Rot. Bonds5

About 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol

1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol (PubChem CID 115476345) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol
PubChem CID115476345
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1cnc(SCC(O)CNC(C)(C)C)nc1
InChIInChI=1S/C12H21N3OS/c1-9-5-13-11(14-6-9)17-8-10(16)7-15-12(2,3)4/h5-6,10,15-16H,7-8H2,1-4H3
InChIKeyRSVGTCZIFNCJHQ-UHFFFAOYSA-N
XLogP1.63
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol (CID 115476345) is 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol is Cc1cnc(SCC(O)CNC(C)(C)C)nc1.
What is the InChIKey of 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol?
The InChIKey is RSVGTCZIFNCJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9-5-13-11(14-6-9)17-8-10(16)7-15-12(2,3)4/h5-6,10,15-16H,7-8H2,1-4H3.
What are the key properties of 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol?
1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol has a molecular weight of 255.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 115476345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).