5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one

C9H14BrN3O3 — CID 136956345

IUPAC5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCOCCOCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-15-4-5-16-3-2-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyVBYMNFHMFYNCFV-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.61
Rot. Bonds7

About 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one

5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136956345) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136956345
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCOCCOCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-15-4-5-16-3-2-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyVBYMNFHMFYNCFV-UHFFFAOYSA-N
XLogP0.61
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896835
5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956680
5-bromo-4-[2-(methylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586302
5-bromo-4-[2-(ethylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586331
5-bromo-4-[2-(propylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586340
5-bromo-4-[2-(dimethylamino)ethoxy]-1H-pyrimidin-6-one
CID 114676263
5-bromo-4-[2-methoxyethyl(prop-2-enyl)amino]-1H-pyrimidin-6-one
CID 136678161
5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one
CID 136690728
5-bromo-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
CID 136713911
5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730524
4-[3-(2-aminoethoxy)propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136730543
5-bromo-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764962

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one (CID 136956345) is 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one is COCCOCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is VBYMNFHMFYNCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-15-4-5-16-3-2-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one?
5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 292.13 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).