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

C12H18IN3O — CID 136794535

IUPAC5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(CNc2nc[nH]c(=O)c2I)CCCCC1
InChIInChI=1S/C12H18IN3O/c1-12(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)
InChIKeyQZQXLZLILDRFNM-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.76
Rot. Bonds3

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

5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136794535) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136794535
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(CNc2nc[nH]c(=O)c2I)CCCCC1
InChIInChI=1S/C12H18IN3O/c1-12(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)
InChIKeyQZQXLZLILDRFNM-UHFFFAOYSA-N
XLogP2.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701815
4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136701822
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
4-[(1-ethylcyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136723583
5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762615
4-(2,2-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136768844
5-iodo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786654
5-amino-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794531
5-chloro-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794534
4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794537
5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794538
5-iodo-4-[(1-propan-2-ylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136824072

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136794535) is 5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CC1(CNc2nc[nH]c(=O)c2I)CCCCC1.
What is the InChIKey of 5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is QZQXLZLILDRFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-12(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-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 347.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136794535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).