5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

C10H16BrN3O2 — CID 114586394

IUPAC5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyLBEJQYZIMZEUOS-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.30
Rot. Bonds6

About 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (PubChem CID 114586394) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
PubChem CID114586394
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyLBEJQYZIMZEUOS-UHFFFAOYSA-N
XLogP1.30
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (CID 114586394) is 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is CC(C)NCCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The InChIKey is LBEJQYZIMZEUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-7(2)12-4-3-5-16-10-8(11)9(15)13-6-14-10/h6-7,12H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one has a molecular weight of 290.16 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).