[4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane

C12H24N4OS — CID 164925715

IUPAC[4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane
SMILESCC.CSc1ncc(CO)c(NCC(C)CN)n1
InChIInChI=1S/C10H18N4OS.C2H6/c1-7(3-11)4-12-9-8(6-15)5-13-10(14-9)16-2;1-2/h5,7,15H,3-4,6,11H2,1-2H3,(H,12,13,14);1-2H3
InChIKeyXXDSEAYLHULIBJ-UHFFFAOYSA-N
MW272.42 g/mol
LogP1.72
Rot. Bonds6

About [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane

[4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane (PubChem CID 164925715) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane.

Molecular Properties

Compound Name[4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane
PubChem CID164925715
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name[4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane
SMILESCC.CSc1ncc(CO)c(NCC(C)CN)n1
InChIInChI=1S/C10H18N4OS.C2H6/c1-7(3-11)4-12-9-8(6-15)5-13-10(14-9)16-2;1-2/h5,7,15H,3-4,6,11H2,1-2H3,(H,12,13,14);1-2H3
InChIKeyXXDSEAYLHULIBJ-UHFFFAOYSA-N
XLogP1.72
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane?
The IUPAC name of [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane (CID 164925715) is [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane.
What is the SMILES notation for [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane?
The canonical SMILES for [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane is CC.CSc1ncc(CO)c(NCC(C)CN)n1.
What is the InChIKey of [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane?
The InChIKey is XXDSEAYLHULIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS.C2H6/c1-7(3-11)4-12-9-8(6-15)5-13-10(14-9)16-2;1-2/h5,7,15H,3-4,6,11H2,1-2H3,(H,12,13,14);1-2H3.
What are the key properties of [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane?
[4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane has a molecular weight of 272.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-amino-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]methanol;ethane is sourced from PubChem (CID 164925715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).