4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one

C11H17N3OS — CID 136730582

IUPAC4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCSC1CCCC(Nc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C11H17N3OS/c1-16-9-4-2-3-8(5-9)14-10-6-11(15)13-7-12-10/h6-9H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyBFLFHUATVBGPIY-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.86
Rot. Bonds3

About 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one

4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (PubChem CID 136730582) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
PubChem CID136730582
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCSC1CCCC(Nc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C11H17N3OS/c1-16-9-4-2-3-8(5-9)14-10-6-11(15)13-7-12-10/h6-9H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyBFLFHUATVBGPIY-UHFFFAOYSA-N
XLogP1.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (CID 136730582) is 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is CSC1CCCC(Nc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The InChIKey is BFLFHUATVBGPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-16-9-4-2-3-8(5-9)14-10-6-11(15)13-7-12-10/h6-9H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one has a molecular weight of 239.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).