5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine

C16H17BrClFN4 — CID 133431261

IUPAC5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESCN1CCC(CNc2ncc(Br)cn2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17BrClFN4/c1-23-5-4-11(7-20-16-21-8-12(17)9-22-16)15(23)10-2-3-13(18)14(19)6-10/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,20,21,22)
InChIKeyRQRHBVRJFAFSGN-UHFFFAOYSA-N
MW399.70 g/mol
LogP4.14
Rot. Bonds4

About 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine

5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 133431261) has the molecular formula C16H17BrClFN4 and a molecular weight of 399.70 g/mol. Its IUPAC name is 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
PubChem CID133431261
Molecular FormulaC16H17BrClFN4
Molecular Weight399.70 g/mol
Exact Mass398.03
IUPAC Name5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESCN1CCC(CNc2ncc(Br)cn2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17BrClFN4/c1-23-5-4-11(7-20-16-21-8-12(17)9-22-16)15(23)10-2-3-13(18)14(19)6-10/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,20,21,22)
InChIKeyRQRHBVRJFAFSGN-UHFFFAOYSA-N
XLogP4.14
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.70
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine (CID 133431261) is 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine is CN1CCC(CNc2ncc(Br)cn2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is RQRHBVRJFAFSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN4/c1-23-5-4-11(7-20-16-21-8-12(17)9-22-16)15(23)10-2-3-13(18)14(19)6-10/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,20,21,22).
What are the key properties of 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine?
5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 399.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 133431261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).