3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol

C8H13N3OS — CID 80890575

IUPAC3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccnc(N)n1
InChIInChI=1S/C8H13N3OS/c1-6(3-5-12)13-7-2-4-10-8(9)11-7/h2,4,6,12H,3,5H2,1H3,(H2,9,10,11)
InChIKeyHTELICJHDJMALW-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.92
Rot. Bonds4

About 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol

3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol (PubChem CID 80890575) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol
PubChem CID80890575
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccnc(N)n1
InChIInChI=1S/C8H13N3OS/c1-6(3-5-12)13-7-2-4-10-8(9)11-7/h2,4,6,12H,3,5H2,1H3,(H2,9,10,11)
InChIKeyHTELICJHDJMALW-UHFFFAOYSA-N
XLogP0.92
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol (CID 80890575) is 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol is CC(CCO)Sc1ccnc(N)n1.
What is the InChIKey of 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol?
The InChIKey is HTELICJHDJMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-6(3-5-12)13-7-2-4-10-8(9)11-7/h2,4,6,12H,3,5H2,1H3,(H2,9,10,11).
What are the key properties of 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol?
3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol has a molecular weight of 199.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-4-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 80890575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).