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

C10H13BrClN3O — CID 136758183

IUPAC5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Br)C1CCl
InChIInChI=1S/C10H13BrClN3O/c1-6-2-3-15(7(6)4-12)9-8(11)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyMJHOUFOBBCUYCA-UHFFFAOYSA-N
MW306.59 g/mol
LogP1.99
Rot. Bonds2

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

5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136758183) has the molecular formula C10H13BrClN3O and a molecular weight of 306.59 g/mol. Its IUPAC name is 5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136758183
Molecular FormulaC10H13BrClN3O
Molecular Weight306.59 g/mol
Exact Mass304.99
IUPAC Name5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Br)C1CCl
InChIInChI=1S/C10H13BrClN3O/c1-6-2-3-15(7(6)4-12)9-8(11)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyMJHOUFOBBCUYCA-UHFFFAOYSA-N
XLogP1.99
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 51.99
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

5-bromo-4-[[2-(chloromethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136747497
5-bromo-4-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749171
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758184
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136758185
5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758186
5-bromo-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772456
5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
CID 136817748
5-bromo-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829849
5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848618
5-chloro-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136880714
5-bromo-4-[(5-chloro-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136901092
5-bromo-4-[(2-chloro-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136912659

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136758183) is 5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2Br)C1CCl.
What is the InChIKey of 5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is MJHOUFOBBCUYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O/c1-6-2-3-15(7(6)4-12)9-8(11)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-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 306.59 g/mol, XLogP of 1.99, 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-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136758183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).