5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine

C12H16BrClN4 — CID 114071741

IUPAC5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
SMILESClc1ncnc(N2CCC(N3CCCC3)C2)c1Br
InChIInChI=1S/C12H16BrClN4/c13-10-11(14)15-8-16-12(10)18-6-3-9(7-18)17-4-1-2-5-17/h8-9H,1-7H2
InChIKeySADJQLHOEKIZTR-UHFFFAOYSA-N
MW331.65 g/mol
LogP2.57
Rot. Bonds2

About 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine

5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine (PubChem CID 114071741) has the molecular formula C12H16BrClN4 and a molecular weight of 331.65 g/mol. Its IUPAC name is 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
PubChem CID114071741
Molecular FormulaC12H16BrClN4
Molecular Weight331.65 g/mol
Exact Mass330.02
IUPAC Name5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
SMILESClc1ncnc(N2CCC(N3CCCC3)C2)c1Br
InChIInChI=1S/C12H16BrClN4/c13-10-11(14)15-8-16-12(10)18-6-3-9(7-18)17-4-1-2-5-17/h8-9H,1-7H2
InChIKeySADJQLHOEKIZTR-UHFFFAOYSA-N
XLogP2.57
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine (CID 114071741) is 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine is Clc1ncnc(N2CCC(N3CCCC3)C2)c1Br.
What is the InChIKey of 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine?
The InChIKey is SADJQLHOEKIZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN4/c13-10-11(14)15-8-16-12(10)18-6-3-9(7-18)17-4-1-2-5-17/h8-9H,1-7H2.
What are the key properties of 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine?
5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine has a molecular weight of 331.65 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 114071741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).