4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one

C9H13N3OS — CID 136762580

IUPAC4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C9H13N3OS/c1-14-9(2-3-9)5-10-7-4-8(13)12-6-11-7/h4,6H,2-3,5H2,1H3,(H2,10,11,12,13)
InChIKeyRRHJJMQKPUPZCP-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.08
Rot. Bonds4

About 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one

4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136762580) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136762580
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C9H13N3OS/c1-14-9(2-3-9)5-10-7-4-8(13)12-6-11-7/h4,6H,2-3,5H2,1H3,(H2,10,11,12,13)
InChIKeyRRHJJMQKPUPZCP-UHFFFAOYSA-N
XLogP1.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one (CID 136762580) is 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one is CSC1(CNc2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is RRHJJMQKPUPZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-14-9(2-3-9)5-10-7-4-8(13)12-6-11-7/h4,6H,2-3,5H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 211.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).