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

C9H15N3OS — CID 80891111

IUPAC3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol
SMILESCNc1cc(SC(C)CCO)ncn1
InChIInChI=1S/C9H15N3OS/c1-7(3-4-13)14-9-5-8(10-2)11-6-12-9/h5-7,13H,3-4H2,1-2H3,(H,10,11,12)
InChIKeySUOIJSSCDPPESL-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.38
Rot. Bonds5

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

3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol (PubChem CID 80891111) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol
PubChem CID80891111
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol
SMILESCNc1cc(SC(C)CCO)ncn1
InChIInChI=1S/C9H15N3OS/c1-7(3-4-13)14-9-5-8(10-2)11-6-12-9/h5-7,13H,3-4H2,1-2H3,(H,10,11,12)
InChIKeySUOIJSSCDPPESL-UHFFFAOYSA-N
XLogP1.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol?
The IUPAC name of 3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol (CID 80891111) is 3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol is CNc1cc(SC(C)CCO)ncn1.
What is the InChIKey of 3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol?
The InChIKey is SUOIJSSCDPPESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-7(3-4-13)14-9-5-8(10-2)11-6-12-9/h5-7,13H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol?
3-[6-(methylamino)pyrimidin-4-yl]sulfanylbutan-1-ol has a molecular weight of 213.31 g/mol, XLogP of 1.38, 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]sulfanylbutan-1-ol is sourced from PubChem (CID 80891111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).