3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol

C14H17N3OS — CID 107772849

IUPAC3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1cc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C14H17N3OS/c1-9(18)10(2)19-13-8-12(15)16-14(17-13)11-6-4-3-5-7-11/h3-10,18H,1-2H3,(H2,15,16,17)
InChIKeyKDEGTRSVUBOVEF-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.59
Rot. Bonds4

About 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol

3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol (PubChem CID 107772849) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol
PubChem CID107772849
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1cc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C14H17N3OS/c1-9(18)10(2)19-13-8-12(15)16-14(17-13)11-6-4-3-5-7-11/h3-10,18H,1-2H3,(H2,15,16,17)
InChIKeyKDEGTRSVUBOVEF-UHFFFAOYSA-N
XLogP2.59
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol?
The IUPAC name of 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol (CID 107772849) is 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol is CC(O)C(C)Sc1cc(N)nc(-c2ccccc2)n1.
What is the InChIKey of 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol?
The InChIKey is KDEGTRSVUBOVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9(18)10(2)19-13-8-12(15)16-14(17-13)11-6-4-3-5-7-11/h3-10,18H,1-2H3,(H2,15,16,17).
What are the key properties of 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol?
3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol has a molecular weight of 275.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-phenylpyrimidin-4-yl)sulfanylbutan-2-ol is sourced from PubChem (CID 107772849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).