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

C16H22IN3O — CID 136971426

IUPAC4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC12CC3CC(C)(C1)CC(Nc1nc[nH]c(=O)c1I)(C3)C2
InChIInChI=1S/C16H22IN3O/c1-14-3-10-4-15(2,6-14)8-16(5-10,7-14)20-12-11(17)13(21)19-9-18-12/h9-10H,3-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyRLTNKAKJHPMLTH-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.54
Rot. Bonds2

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

4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971426) has the molecular formula C16H22IN3O and a molecular weight of 399.28 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971426
Molecular FormulaC16H22IN3O
Molecular Weight399.28 g/mol
Exact Mass399.08
IUPAC Name4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC12CC3CC(C)(C1)CC(Nc1nc[nH]c(=O)c1I)(C3)C2
InChIInChI=1S/C16H22IN3O/c1-14-3-10-4-15(2,6-14)8-16(5-10,7-14)20-12-11(17)13(21)19-9-18-12/h9-10H,3-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyRLTNKAKJHPMLTH-UHFFFAOYSA-N
XLogP3.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.54
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-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971426) is 4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one is CC12CC3CC(C)(C1)CC(Nc1nc[nH]c(=O)c1I)(C3)C2.
What is the InChIKey of 4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RLTNKAKJHPMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O/c1-14-3-10-4-15(2,6-14)8-16(5-10,7-14)20-12-11(17)13(21)19-9-18-12/h9-10H,3-8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 399.28 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).