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

C10H13BrClN3O — CID 136758185

IUPAC4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Cl)C1CBr
InChIInChI=1S/C10H13BrClN3O/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)
InChIKeyOETUZVKBWXWWBZ-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.03
Rot. Bonds2

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

4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136758185) has the molecular formula C10H13BrClN3O and a molecular weight of 306.59 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136758185
Molecular FormulaC10H13BrClN3O
Molecular Weight306.59 g/mol
Exact Mass304.99
IUPAC Name4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Cl)C1CBr
InChIInChI=1S/C10H13BrClN3O/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)
InChIKeyOETUZVKBWXWWBZ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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-bromo-4-methylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136749173
5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758183
5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758186
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758187
4-[4-(1-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136772458
4-[5-bromopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136829845
4-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136880702
5-chloro-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136880714
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136929470
5-bromo-4-(3-ethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958093
5-chloro-4-(2-ethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970375
5-chloro-4-(2-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970378

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136758185) is 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2Cl)C1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is OETUZVKBWXWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O/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 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 306.59 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136758185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).