3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol

C8H13N3OS — CID 80891464

IUPAC3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCNc1cc(SCCCO)ncn1
InChIInChI=1S/C8H13N3OS/c1-9-7-5-8(11-6-10-7)13-4-2-3-12/h5-6,12H,2-4H2,1H3,(H,9,10,11)
InChIKeyUKUQLDZJIQMMQD-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.99
Rot. Bonds5

About 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol

3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 80891464) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID80891464
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCNc1cc(SCCCO)ncn1
InChIInChI=1S/C8H13N3OS/c1-9-7-5-8(11-6-10-7)13-4-2-3-12/h5-6,12H,2-4H2,1H3,(H,9,10,11)
InChIKeyUKUQLDZJIQMMQD-UHFFFAOYSA-N
XLogP0.99
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.99
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

6-(2-methoxyethylsulfanyl)-N-methylpyrimidin-4-amine
CID 80884045
2-[6-(propylamino)pyrimidin-4-yl]sulfanylethanol
CID 80885147
3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol
CID 80891111
(6-butylsulfanylpyrimidin-4-yl)hydrazine
CID 80921324
(6-pentylsulfanylpyrimidin-4-yl)hydrazine
CID 107766206
3-[5-ethyl-6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 80890303
N-methyl-6-(4-methylphenyl)sulfanylpyrimidin-4-amine
CID 80884929
4-(3-chloropropylsulfanyl)-6-methylpyrimidine
CID 66126132
N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine
CID 80885005
6-(3,4-dichlorophenyl)sulfanyl-N-methylpyrimidin-4-amine
CID 80890874
3-[2-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 80890566
4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine
CID 107765242

Frequently Asked Questions

What is the IUPAC name of 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol (CID 80891464) is 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol is CNc1cc(SCCCO)ncn1.
What is the InChIKey of 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is UKUQLDZJIQMMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-9-7-5-8(11-6-10-7)13-4-2-3-12/h5-6,12H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 199.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylamino)pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 80891464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).