benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide

C26H28Br2N8O4 — CID 158308438

IUPACbenzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncc(Br)cn1)[C@@H]1CCCN1.O=C(Nc1ncc(Br)cn1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17BrN4O3.C9H11BrN4O/c18-13-9-19-16(20-10-13)21-15(23)14-7-4-8-22(14)17(24)25-11-12-5-2-1-3-6-12;10-6-4-12-9(13-5-6)14-8(15)7-2-1-3-11-7/h1-3,5-6,9-10,14H,4,7-8,11H2,(H,19,20,21,23);4-5,7,11H,1-3H2,(H,12,13,14,15)/t14-;7-/m00/s1
InChIKeyGNJPLXVICPPKMR-ZRTPRSAGSA-N
MW676.37 g/mol
LogP3.91
Rot. Bonds6

About benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide

benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 158308438) has the molecular formula C26H28Br2N8O4 and a molecular weight of 676.37 g/mol. Its IUPAC name is benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Namebenzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide
PubChem CID158308438
Molecular FormulaC26H28Br2N8O4
Molecular Weight676.37 g/mol
Exact Mass674.06
IUPAC Namebenzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncc(Br)cn1)[C@@H]1CCCN1.O=C(Nc1ncc(Br)cn1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17BrN4O3.C9H11BrN4O/c18-13-9-19-16(20-10-13)21-15(23)14-7-4-8-22(14)17(24)25-11-12-5-2-1-3-6-12;10-6-4-12-9(13-5-6)14-8(15)7-2-1-3-11-7/h1-3,5-6,9-10,14H,4,7-8,11H2,(H,19,20,21,23);4-5,7,11H,1-3H2,(H,12,13,14,15)/t14-;7-/m00/s1
InChIKeyGNJPLXVICPPKMR-ZRTPRSAGSA-N
XLogP3.91
TPSA151.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.37
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide (CID 158308438) is benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1ncc(Br)cn1)[C@@H]1CCCN1.O=C(Nc1ncc(Br)cn1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is GNJPLXVICPPKMR-ZRTPRSAGSA-N. The full InChI is InChI=1S/C17H17BrN4O3.C9H11BrN4O/c18-13-9-19-16(20-10-13)21-15(23)14-7-4-8-22(14)17(24)25-11-12-5-2-1-3-6-12;10-6-4-12-9(13-5-6)14-8(15)7-2-1-3-11-7/h1-3,5-6,9-10,14H,4,7-8,11H2,(H,19,20,21,23);4-5,7,11H,1-3H2,(H,12,13,14,15)/t14-;7-/m00/s1.
What are the key properties of benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide?
benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 676.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158308438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).