4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine

C11H15BrClN3O — CID 102786275

IUPAC4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine
SMILESCOc1ncc(Cl)c(N2CCC(C)C2CBr)n1
InChIInChI=1S/C11H15BrClN3O/c1-7-3-4-16(9(7)5-12)10-8(13)6-14-11(15-10)17-2/h6-7,9H,3-5H2,1-2H3
InChIKeyJQQATXSRZDVXQY-UHFFFAOYSA-N
MW320.62 g/mol
LogP2.75
Rot. Bonds3

About 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine

4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine (PubChem CID 102786275) has the molecular formula C11H15BrClN3O and a molecular weight of 320.62 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine
PubChem CID102786275
Molecular FormulaC11H15BrClN3O
Molecular Weight320.62 g/mol
Exact Mass319.01
IUPAC Name4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine
SMILESCOc1ncc(Cl)c(N2CCC(C)C2CBr)n1
InChIInChI=1S/C11H15BrClN3O/c1-7-3-4-16(9(7)5-12)10-8(13)6-14-11(15-10)17-2/h6-7,9H,3-5H2,1-2H3
InChIKeyJQQATXSRZDVXQY-UHFFFAOYSA-N
XLogP2.75
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,5-dichloropyrimidin-4-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102784143
1-(5-chloro-2-methoxypyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 80758705
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-ol
CID 80711574
5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine
CID 80752691
2-(bromomethyl)-4-(5-chloro-2-methoxypyrimidin-4-yl)morpholine
CID 81210414
[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]methanol
CID 80710491
trans-(1R,2R)-2-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 129447539
5-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2,3-dimethylpyrazine
CID 102786337
2-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanamine
CID 80753257
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 80758601
2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4,6-dimethoxy-1,3,5-triazine
CID 102785897
[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 97324806

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine?
The IUPAC name of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine (CID 102786275) is 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine is COc1ncc(Cl)c(N2CCC(C)C2CBr)n1.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine?
The InChIKey is JQQATXSRZDVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O/c1-7-3-4-16(9(7)5-12)10-8(13)6-14-11(15-10)17-2/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine?
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine has a molecular weight of 320.62 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-2-methoxypyrimidine is sourced from PubChem (CID 102786275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).