5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one

C8H11BrClN3O2 — CID 136971872

IUPAC5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrClN3O2/c1-15-3-5(10)2-11-7-6(9)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyVBTPDCUCSUAZCV-UHFFFAOYSA-N
MW296.55 g/mol
LogP1.20
Rot. Bonds5

About 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971872) has the molecular formula C8H11BrClN3O2 and a molecular weight of 296.55 g/mol. Its IUPAC name is 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136971872
Molecular FormulaC8H11BrClN3O2
Molecular Weight296.55 g/mol
Exact Mass294.97
IUPAC Name5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrClN3O2/c1-15-3-5(10)2-11-7-6(9)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyVBTPDCUCSUAZCV-UHFFFAOYSA-N
XLogP1.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.55
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one (CID 136971872) is 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one is COCC(Cl)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is VBTPDCUCSUAZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3O2/c1-15-3-5(10)2-11-7-6(9)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 296.55 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).