(3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine

C15H15BrCl2N4 — CID 11503055

IUPAC(3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine
SMILESClc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1
InChIInChI=1S/C15H15BrCl2N4/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18/h1-2,5,7-8,13,19H,3-4,6,9H2/t13-/m0/s1
InChIKeyPXQNLQLMRMROSB-ZDUSSCGKSA-N
MW402.12 g/mol
LogP3.91
Rot. Bonds4

About (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine

(3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine (PubChem CID 11503055) has the molecular formula C15H15BrCl2N4 and a molecular weight of 402.12 g/mol. Its IUPAC name is (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine
PubChem CID11503055
Molecular FormulaC15H15BrCl2N4
Molecular Weight402.12 g/mol
Exact Mass399.99
IUPAC Name(3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine
SMILESClc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1
InChIInChI=1S/C15H15BrCl2N4/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18/h1-2,5,7-8,13,19H,3-4,6,9H2/t13-/m0/s1
InChIKeyPXQNLQLMRMROSB-ZDUSSCGKSA-N
XLogP3.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.12
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine (CID 11503055) is (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine is Clc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1.
What is the InChIKey of (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is PXQNLQLMRMROSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15BrCl2N4/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18/h1-2,5,7-8,13,19H,3-4,6,9H2/t13-/m0/s1.
What are the key properties of (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine?
(3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 402.12 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 11503055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).