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

C11H16IN3OS — CID 136778324

IUPAC5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCSC1CCC(Nc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H16IN3OS/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)
InChIKeyXXGGTKQILRTJCD-UHFFFAOYSA-N
MW365.24 g/mol
LogP2.46
Rot. Bonds3

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

5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (PubChem CID 136778324) has the molecular formula C11H16IN3OS and a molecular weight of 365.24 g/mol. Its IUPAC name is 5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
PubChem CID136778324
Molecular FormulaC11H16IN3OS
Molecular Weight365.24 g/mol
Exact Mass365.01
IUPAC Name5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCSC1CCC(Nc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H16IN3OS/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)
InChIKeyXXGGTKQILRTJCD-UHFFFAOYSA-N
XLogP2.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723621
5-amino-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730576
5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730579
5-iodo-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730580
4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730582
5-amino-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730586
5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762615
5-chloro-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778313
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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (CID 136778324) is 5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is CSC1CCC(Nc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XXGGTKQILRTJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3OS/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-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one has a molecular weight of 365.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136778324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).