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

C12H18BrN3O2 — CID 114586500

IUPAC4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one
SMILESNC1(COc2nc[nH]c(=O)c2Br)CCCCCC1
InChIInChI=1S/C12H18BrN3O2/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)
InChIKeyZEIGASAMMMJWNE-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.96
Rot. Bonds3

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

4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one (PubChem CID 114586500) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one
PubChem CID114586500
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one
SMILESNC1(COc2nc[nH]c(=O)c2Br)CCCCCC1
InChIInChI=1S/C12H18BrN3O2/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)
InChIKeyZEIGASAMMMJWNE-UHFFFAOYSA-N
XLogP1.96
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-aminocyclohexyl)methoxy]-5-bromo-1H-pyrimidin-6-one
CID 113604881
5-amino-4-[(1-aminocycloheptyl)methoxy]-1H-pyrimidin-6-one
CID 113604885
4-[(1-aminocyclopentyl)methoxy]-5-bromo-1H-pyrimidin-6-one
CID 114586464
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-iodo-1H-pyrimidin-6-one
CID 114586502
4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one
CID 114586585

Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one (CID 114586500) is 4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one is NC1(COc2nc[nH]c(=O)c2Br)CCCCCC1.
What is the InChIKey of 4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is ZEIGASAMMMJWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/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-bromo-1H-pyrimidin-6-one?
4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 316.20 g/mol, XLogP of 1.96, 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-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114586500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).