5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one

C14H20IN3O — CID 136956835

IUPAC5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one
SMILESCC12CCC(C1)C(C)(C)C2Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C14H20IN3O/c1-13(2)8-4-5-14(3,6-8)12(13)18-10-9(15)11(19)17-7-16-10/h7-8,12H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKeyIQRAIYSLSWBVOT-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.00
Rot. Bonds2

About 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one

5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one (PubChem CID 136956835) has the molecular formula C14H20IN3O and a molecular weight of 373.24 g/mol. Its IUPAC name is 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one
PubChem CID136956835
Molecular FormulaC14H20IN3O
Molecular Weight373.24 g/mol
Exact Mass373.07
IUPAC Name5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one
SMILESCC12CCC(C1)C(C)(C)C2Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C14H20IN3O/c1-13(2)8-4-5-14(3,6-8)12(13)18-10-9(15)11(19)17-7-16-10/h7-8,12H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKeyIQRAIYSLSWBVOT-UHFFFAOYSA-N
XLogP3.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
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-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one (CID 136956835) is 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one is CC12CCC(C1)C(C)(C)C2Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one?
The InChIKey is IQRAIYSLSWBVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O/c1-13(2)8-4-5-14(3,6-8)12(13)18-10-9(15)11(19)17-7-16-10/h7-8,12H,4-6H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one has a molecular weight of 373.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).