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

C12H19N3OS — CID 136762618

IUPAC4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2cc(=O)[nH]cn2)CCCCC1
InChIInChI=1S/C12H19N3OS/c1-17-12(5-3-2-4-6-12)8-13-10-7-11(16)15-9-14-10/h7,9H,2-6,8H2,1H3,(H2,13,14,15,16)
InChIKeyAJSNWGCCDWKSRI-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.25
Rot. Bonds4

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

4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136762618) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136762618
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2cc(=O)[nH]cn2)CCCCC1
InChIInChI=1S/C12H19N3OS/c1-17-12(5-3-2-4-6-12)8-13-10-7-11(16)15-9-14-10/h7,9H,2-6,8H2,1H3,(H2,13,14,15,16)
InChIKeyAJSNWGCCDWKSRI-UHFFFAOYSA-N
XLogP2.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136762618) is 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CSC1(CNc2cc(=O)[nH]cn2)CCCCC1.
What is the InChIKey of 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is AJSNWGCCDWKSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-17-12(5-3-2-4-6-12)8-13-10-7-11(16)15-9-14-10/h7,9H,2-6,8H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 253.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).