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

C12H18IN3OS — CID 136762615

IUPAC5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2I)CCCCC1
InChIInChI=1S/C12H18IN3OS/c1-18-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyARCBPVRTNQRFGV-UHFFFAOYSA-N
MW379.27 g/mol
LogP2.85
Rot. Bonds4

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

5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136762615) has the molecular formula C12H18IN3OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136762615
Molecular FormulaC12H18IN3OS
Molecular Weight379.27 g/mol
Exact Mass379.02
IUPAC Name5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2I)CCCCC1
InChIInChI=1S/C12H18IN3OS/c1-18-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyARCBPVRTNQRFGV-UHFFFAOYSA-N
XLogP2.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.85
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-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
CID 114791188
5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723621
5-iodo-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730580
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136762588
5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762596
5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762613
4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762618
5-bromo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762619
5-iodo-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778314
5-iodo-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778324
5-iodo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786654
5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794535

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136762615) is 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CSC1(CNc2nc[nH]c(=O)c2I)CCCCC1.
What is the InChIKey of 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is ARCBPVRTNQRFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3OS/c1-18-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 379.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).