2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine

C43H51BrN6 — CID 161014691

IUPAC2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine
SMILESBrc1ncccn1.C.C[C@@H](C[C@H]1CCN(c2ncccn2)C1)c1cccc2ccccc12.C[C@@H](C[C@H]1CCNC1)c1cccc2ccccc12
InChIInChI=1S/C21H23N3.C17H21N.C4H3BrN2.CH4/c1-16(19-9-4-7-18-6-2-3-8-20(18)19)14-17-10-13-24(15-17)21-22-11-5-12-23-21;1-13(11-14-9-10-18-12-14)16-8-4-6-15-5-2-3-7-17(15)16;5-4-6-2-1-3-7-4;/h2-9,11-12,16-17H,10,13-15H2,1H3;2-8,13-14,18H,9-12H2,1H3;1-3H;1H4/t16-,17+;13-,14+;;/m00../s1
InChIKeyTXONPPDEKCPBMD-OKRSVPHHSA-N
MW731.83 g/mol
LogP10.47
Rot. Bonds7

About 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine

2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine (PubChem CID 161014691) has the molecular formula C43H51BrN6 and a molecular weight of 731.83 g/mol. Its IUPAC name is 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine
PubChem CID161014691
Molecular FormulaC43H51BrN6
Molecular Weight731.83 g/mol
Exact Mass730.34
IUPAC Name2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine
SMILESBrc1ncccn1.C.C[C@@H](C[C@H]1CCN(c2ncccn2)C1)c1cccc2ccccc12.C[C@@H](C[C@H]1CCNC1)c1cccc2ccccc12
InChIInChI=1S/C21H23N3.C17H21N.C4H3BrN2.CH4/c1-16(19-9-4-7-18-6-2-3-8-20(18)19)14-17-10-13-24(15-17)21-22-11-5-12-23-21;1-13(11-14-9-10-18-12-14)16-8-4-6-15-5-2-3-7-17(15)16;5-4-6-2-1-3-7-4;/h2-9,11-12,16-17H,10,13-15H2,1H3;2-8,13-14,18H,9-12H2,1H3;1-3H;1H4/t16-,17+;13-,14+;;/m00../s1
InChIKeyTXONPPDEKCPBMD-OKRSVPHHSA-N
XLogP10.47
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.83
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine (CID 161014691) is 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine is Brc1ncccn1.C.C[C@@H](C[C@H]1CCN(c2ncccn2)C1)c1cccc2ccccc12.C[C@@H](C[C@H]1CCNC1)c1cccc2ccccc12.
What is the InChIKey of 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine?
The InChIKey is TXONPPDEKCPBMD-OKRSVPHHSA-N. The full InChI is InChI=1S/C21H23N3.C17H21N.C4H3BrN2.CH4/c1-16(19-9-4-7-18-6-2-3-8-20(18)19)14-17-10-13-24(15-17)21-22-11-5-12-23-21;1-13(11-14-9-10-18-12-14)16-8-4-6-15-5-2-3-7-17(15)16;5-4-6-2-1-3-7-4;/h2-9,11-12,16-17H,10,13-15H2,1H3;2-8,13-14,18H,9-12H2,1H3;1-3H;1H4/t16-,17+;13-,14+;;/m00../s1.
What are the key properties of 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine?
2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine has a molecular weight of 731.83 g/mol, XLogP of 10.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyrimidine;methane;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;2-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 161014691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).