4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one

C9H15N3OS — CID 136975812

IUPAC4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3OS/c1-7(5-14-2)4-10-8-3-9(13)12-6-11-8/h3,6-7H,4-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyVOQAUWZXFXMSIJ-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.18
Rot. Bonds5

About 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one

4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136975812) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136975812
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3OS/c1-7(5-14-2)4-10-8-3-9(13)12-6-11-8/h3,6-7H,4-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyVOQAUWZXFXMSIJ-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one (CID 136975812) is 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one is CSCC(C)CNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is VOQAUWZXFXMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-7(5-14-2)4-10-8-3-9(13)12-6-11-8/h3,6-7H,4-5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 213.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).