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

C11H16BrN3OS — CID 136778327

IUPAC5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCSC1CCC(Nc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H16BrN3OS/c1-17-8-4-2-7(3-5-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16)
InChIKeyGCIYHNYJXYSXOX-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.62
Rot. Bonds3

About 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (PubChem CID 136778327) has the molecular formula C11H16BrN3OS and a molecular weight of 318.24 g/mol. Its IUPAC name is 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
PubChem CID136778327
Molecular FormulaC11H16BrN3OS
Molecular Weight318.24 g/mol
Exact Mass317.02
IUPAC Name5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCSC1CCC(Nc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H16BrN3OS/c1-17-8-4-2-7(3-5-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16)
InChIKeyGCIYHNYJXYSXOX-UHFFFAOYSA-N
XLogP2.62
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-iodo-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730580
4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730582
5-bromo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762619
5-iodo-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778314
4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778316
5-bromo-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778317
5-amino-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778319
5-chloro-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778323
5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778324
4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778326
5-bromo-4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778329
5-bromo-4-[(3-ethylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778333

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (CID 136778327) is 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is CSC1CCC(Nc2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The InChIKey is GCIYHNYJXYSXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3OS/c1-17-8-4-2-7(3-5-8)15-10-9(12)11(16)14-6-13-10/h6-8H,2-5H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one has a molecular weight of 318.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136778327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).