5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one

C13H20IN3O — CID 136956732

IUPAC5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one
SMILESCC1CCCC(CCNc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C13H20IN3O/c1-9-3-2-4-10(7-9)5-6-15-12-11(14)13(18)17-8-16-12/h8-10H,2-7H2,1H3,(H2,15,16,17,18)
InChIKeyVLVIVWQICYTDJH-UHFFFAOYSA-N
MW361.23 g/mol
LogP3.00
Rot. Bonds4

About 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one

5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136956732) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136956732
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one
SMILESCC1CCCC(CCNc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C13H20IN3O/c1-9-3-2-4-10(7-9)5-6-15-12-11(14)13(18)17-8-16-12/h8-10H,2-7H2,1H3,(H2,15,16,17,18)
InChIKeyVLVIVWQICYTDJH-UHFFFAOYSA-N
XLogP3.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one (CID 136956732) is 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one is CC1CCCC(CCNc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is VLVIVWQICYTDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O/c1-9-3-2-4-10(7-9)5-6-15-12-11(14)13(18)17-8-16-12/h8-10H,2-7H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one?
5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 361.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[2-(3-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).