2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one

C9H15N3OS — CID 64610955

IUPAC2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one
SMILESCNC(C)CCSc1nccc(=O)[nH]1
InChIInChI=1S/C9H15N3OS/c1-7(10-2)4-6-14-9-11-5-3-8(13)12-9/h3,5,7,10H,4,6H2,1-2H3,(H,11,12,13)
InChIKeyMJQASIHTNSHSEU-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.86
Rot. Bonds5

About 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one

2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 64610955) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one
PubChem CID64610955
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one
SMILESCNC(C)CCSc1nccc(=O)[nH]1
InChIInChI=1S/C9H15N3OS/c1-7(10-2)4-6-14-9-11-5-3-8(13)12-9/h3,5,7,10H,4,6H2,1-2H3,(H,11,12,13)
InChIKeyMJQASIHTNSHSEU-UHFFFAOYSA-N
XLogP0.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one (CID 64610955) is 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one is CNC(C)CCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is MJQASIHTNSHSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-7(10-2)4-6-14-9-11-5-3-8(13)12-9/h3,5,7,10H,4,6H2,1-2H3,(H,11,12,13).
What are the key properties of 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one?
2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 213.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)butylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 64610955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).