4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one

C11H16BrN3O2 — CID 114586585

IUPAC4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one
SMILESNC1CCCCCC1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-9-10(16)14-6-15-11(9)17-8-5-3-1-2-4-7(8)13/h6-8H,1-5,13H2,(H,14,15,16)
InChIKeyMRGHTGFJBPDQJU-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.57
Rot. Bonds2

About 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one

4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one (PubChem CID 114586585) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one
PubChem CID114586585
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one
SMILESNC1CCCCCC1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-9-10(16)14-6-15-11(9)17-8-5-3-1-2-4-7(8)13/h6-8H,1-5,13H2,(H,14,15,16)
InChIKeyMRGHTGFJBPDQJU-UHFFFAOYSA-N
XLogP1.57
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 91021757
5-bromo-4-[2-(methylamino)cyclohexyl]oxy-1H-pyrimidin-6-one
CID 102634696
4-(4-aminocyclohexyl)oxy-5-bromo-1H-pyrimidin-6-one
CID 102729376
4-(2-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 113604901
4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one
CID 114199750
5-bromo-4-(2-piperidin-2-ylethoxy)-1H-pyrimidin-6-one
CID 114586377
4-[(1-aminocycloheptyl)methoxy]-5-bromo-1H-pyrimidin-6-one
CID 114586500
4-(2-aminocycloheptyl)oxy-5-chloro-1H-pyrimidin-6-one
CID 114586581
4-(2-aminocycloheptyl)oxy-1H-pyrimidin-6-one
CID 114586582
5-amino-4-(2-aminocycloheptyl)oxy-1H-pyrimidin-6-one
CID 114586586
4-(2-aminocycloheptyl)oxy-5-iodo-1H-pyrimidin-6-one
CID 114586587
4-(2-aminocyclopentyl)oxy-5-bromo-1H-pyrimidin-6-one
CID 114586593

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one (CID 114586585) is 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one is NC1CCCCCC1Oc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one?
The InChIKey is MRGHTGFJBPDQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c12-9-10(16)14-6-15-11(9)17-8-5-3-1-2-4-7(8)13/h6-8H,1-5,13H2,(H,14,15,16).
What are the key properties of 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one?
4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114586585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).