[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone

C19H23BrN4O2 — CID 67090463

IUPAC[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccccc1C(=O)N1CCC[C@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C19H23BrN4O2/c1-13(2)26-17-8-4-3-7-16(17)18(25)24-9-5-6-15(24)12-23-19-21-10-14(20)11-22-19/h3-4,7-8,10-11,13,15H,5-6,9,12H2,1-2H3,(H,21,22,23)/t15-/m0/s1
InChIKeyQJVWYFQQHAPKPO-HNNXBMFYSA-N
MW419.32 g/mol
LogP3.74
Rot. Bonds6

About [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone

[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone (PubChem CID 67090463) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
PubChem CID67090463
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccccc1C(=O)N1CCC[C@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C19H23BrN4O2/c1-13(2)26-17-8-4-3-7-16(17)18(25)24-9-5-6-15(24)12-23-19-21-10-14(20)11-22-19/h3-4,7-8,10-11,13,15H,5-6,9,12H2,1-2H3,(H,21,22,23)/t15-/m0/s1
InChIKeyQJVWYFQQHAPKPO-HNNXBMFYSA-N
XLogP3.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 67090176
[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 67090007
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone
CID 67090887
(2-ethoxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249422
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 131737159
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 67090522
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80675629
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone (CID 67090463) is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccccc1C(=O)N1CCC[C@H]1CNc1ncc(Br)cn1.
What is the InChIKey of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
The InChIKey is QJVWYFQQHAPKPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23BrN4O2/c1-13(2)26-17-8-4-3-7-16(17)18(25)24-9-5-6-15(24)12-23-19-21-10-14(20)11-22-19/h3-4,7-8,10-11,13,15H,5-6,9,12H2,1-2H3,(H,21,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone?
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone has a molecular weight of 419.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 67090463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).