3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol

C10H17N3OS — CID 80890566

IUPAC3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCCCNc1nccc(SCCCO)n1
InChIInChI=1S/C10H17N3OS/c1-2-5-11-10-12-6-4-9(13-10)15-8-3-7-14/h4,6,14H,2-3,5,7-8H2,1H3,(H,11,12,13)
InChIKeyRTDAUPLTTCLTHL-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.77
Rot. Bonds7

About 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol

3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 80890566) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID80890566
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCCCNc1nccc(SCCCO)n1
InChIInChI=1S/C10H17N3OS/c1-2-5-11-10-12-6-4-9(13-10)15-8-3-7-14/h4,6,14H,2-3,5,7-8H2,1H3,(H,11,12,13)
InChIKeyRTDAUPLTTCLTHL-UHFFFAOYSA-N
XLogP1.77
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butylsulfanyl-N-propylpyrimidin-2-amine
CID 80884560
4-(3-methylbutylsulfanyl)-N-propylpyrimidin-2-amine
CID 107766037
4-propan-2-ylsulfanyl-N-propylpyrimidin-2-amine
CID 80886291
4-(furan-2-ylmethylsulfanyl)-N-propylpyrimidin-2-amine
CID 80893880
3-[6-(propylamino)pyrazin-2-yl]sulfanylpropan-1-ol
CID 80890920
4-(4-chlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
CID 80888094
3-[ethyl-[2-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 113469264
2-(2-hydrazinylpyrimidin-4-yl)sulfanylethanol
CID 80922325
2-[2-(propylamino)pyrimidin-4-yl]oxyethanol
CID 80860272
4-naphthalen-2-ylsulfanyl-N-propylpyrimidin-2-amine
CID 80873237
4-(3,4-dichlorophenyl)sulfanyl-N-propylpyrimidin-2-amine
CID 80891234
3-[[2-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 83180272

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol (CID 80890566) is 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol is CCCNc1nccc(SCCCO)n1.
What is the InChIKey of 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is RTDAUPLTTCLTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-2-5-11-10-12-6-4-9(13-10)15-8-3-7-14/h4,6,14H,2-3,5,7-8H2,1H3,(H,11,12,13).
What are the key properties of 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 227.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 80890566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).