5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one

C10H13Br2N3O — CID 136758186

IUPAC5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Br)C1CBr
InChIInChI=1S/C10H13Br2N3O/c1-6-2-3-15(7(6)4-11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyFXYKFVRNQCVMFX-UHFFFAOYSA-N
MW351.04 g/mol
LogP2.14
Rot. Bonds2

About 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one

5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136758186) has the molecular formula C10H13Br2N3O and a molecular weight of 351.04 g/mol. Its IUPAC name is 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136758186
Molecular FormulaC10H13Br2N3O
Molecular Weight351.04 g/mol
Exact Mass348.94
IUPAC Name5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Br)C1CBr
InChIInChI=1S/C10H13Br2N3O/c1-6-2-3-15(7(6)4-11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyFXYKFVRNQCVMFX-UHFFFAOYSA-N
XLogP2.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136677206
5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504
5-bromo-4-(3-bromo-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749174
5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758183
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136758185
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758187
5-bromo-4-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772459
5-bromo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780969
5-bromo-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781020
5-bromo-4-[5-bromopentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829846
4-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136880706
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136929463

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136758186) is 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2Br)C1CBr.
What is the InChIKey of 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is FXYKFVRNQCVMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2N3O/c1-6-2-3-15(7(6)4-11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 351.04 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136758186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).