4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one

C12H18IN3O2 — CID 114586502

IUPAC4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one
SMILESNC1(COc2nc[nH]c(=O)c2I)CCCCCC1
InChIInChI=1S/C12H18IN3O2/c13-9-10(17)15-8-16-11(9)18-7-12(14)5-3-1-2-4-6-12/h8H,1-7,14H2,(H,15,16,17)
InChIKeyAPVVNFXGVULWRH-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.80
Rot. Bonds3

About 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one

4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one (PubChem CID 114586502) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one
PubChem CID114586502
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one
SMILESNC1(COc2nc[nH]c(=O)c2I)CCCCCC1
InChIInChI=1S/C12H18IN3O2/c13-9-10(17)15-8-16-11(9)18-7-12(14)5-3-1-2-4-6-12/h8H,1-7,14H2,(H,15,16,17)
InChIKeyAPVVNFXGVULWRH-UHFFFAOYSA-N
XLogP1.80
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-aminocyclohexyl)methoxy]-5-iodo-1H-pyrimidin-6-one
CID 113604882
5-amino-4-[(1-aminocycloheptyl)methoxy]-1H-pyrimidin-6-one
CID 113604885
4-(cycloheptylmethoxy)-5-iodo-1H-pyrimidin-6-one
CID 114248370
4-[(1-aminocyclopentyl)methoxy]-5-iodo-1H-pyrimidin-6-one
CID 114586467
4-[(1-aminocyclohexyl)methoxy]-1H-pyrimidin-6-one
CID 114586469
4-[(1-aminocycloheptyl)methoxy]-5-chloro-1H-pyrimidin-6-one
CID 114586494
4-[(1-aminocycloheptyl)methoxy]-1H-pyrimidin-6-one
CID 114586495
4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one
CID 114586499
4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one
CID 114586500
4-(2-aminocycloheptyl)oxy-5-iodo-1H-pyrimidin-6-one
CID 114586587

Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one (CID 114586502) is 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one is NC1(COc2nc[nH]c(=O)c2I)CCCCCC1.
What is the InChIKey of 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is APVVNFXGVULWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c13-9-10(17)15-8-16-11(9)18-7-12(14)5-3-1-2-4-6-12/h8H,1-7,14H2,(H,15,16,17).
What are the key properties of 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one?
4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocycloheptyl)methoxy]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114586502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).