4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one

C12H18IN3O — CID 136956984

IUPAC4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1(C)CCCC(Nc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN3O/c1-12(2)5-3-4-8(6-12)16-10-9(13)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17)
InChIKeyTWIZKKNXFIQPHH-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.76
Rot. Bonds2

About 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956984) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956984
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1(C)CCCC(Nc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN3O/c1-12(2)5-3-4-8(6-12)16-10-9(13)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17)
InChIKeyTWIZKKNXFIQPHH-UHFFFAOYSA-N
XLogP2.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956984) is 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one is CC1(C)CCCC(Nc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is TWIZKKNXFIQPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-12(2)5-3-4-8(6-12)16-10-9(13)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 347.20 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylcyclohexyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).