5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one

C12H19BrN4O2 — CID 137007917

IUPAC5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCOCCNCC1CCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN4O2/c1-19-6-4-14-7-9-3-2-5-17(9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyDSPHMYNNNPBGPX-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.74
Rot. Bonds6

About 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one

5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137007917) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID137007917
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCOCCNCC1CCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN4O2/c1-19-6-4-14-7-9-3-2-5-17(9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyDSPHMYNNNPBGPX-UHFFFAOYSA-N
XLogP0.74
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.74
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-(propylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136989732
5-bromo-4-[2-(ethylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136989741
5-bromo-4-(2-ethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970376
5-amino-4-[2-(ethylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 137007904
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989704
5-iodo-4-[2-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979010
ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 136989684
2-cyclopropyl-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 137007919
4-[2-[(tert-butylamino)methyl]piperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 137007961
5-bromo-4-[3-(ethylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136989739
5-bromo-4-[3-(methylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136977679
3-[4-[(2-methoxyethylamino)methyl]piperidin-1-yl]-1H-pyrazin-2-one
CID 114571263

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 137007917) is 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one is COCCNCC1CCCN1c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is DSPHMYNNNPBGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-19-6-4-14-7-9-3-2-5-17(9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18).
What are the key properties of 5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 331.21 g/mol, XLogP of 0.74, 6 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-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137007917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).