(2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide

C20H24N6O3 — CID 166632264

IUPAC(2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(-c2nccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H24N6O3/c21-18(27)16-2-1-9-26(16)20(28)23-15-5-3-14(4-6-15)19-22-8-7-17(24-19)25-10-12-29-13-11-25/h3-8,16H,1-2,9-13H2,(H2,21,27)(H,23,28)/t16-/m0/s1
InChIKeyDFLGRXUIDZVHMZ-INIZCTEOSA-N
MW396.45 g/mol
LogP1.46
Rot. Bonds4

About (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 166632264) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID166632264
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(-c2nccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H24N6O3/c21-18(27)16-2-1-9-26(16)20(28)23-15-5-3-14(4-6-15)19-22-8-7-17(24-19)25-10-12-29-13-11-25/h3-8,16H,1-2,9-13H2,(H2,21,27)(H,23,28)/t16-/m0/s1
InChIKeyDFLGRXUIDZVHMZ-INIZCTEOSA-N
XLogP1.46
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 166632264) is (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide is NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(-c2nccc(N3CCOCC3)n2)cc1.
What is the InChIKey of (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is DFLGRXUIDZVHMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N6O3/c21-18(27)16-2-1-9-26(16)20(28)23-15-5-3-14(4-6-15)19-22-8-7-17(24-19)25-10-12-29-13-11-25/h3-8,16H,1-2,9-13H2,(H2,21,27)(H,23,28)/t16-/m0/s1.
What are the key properties of (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 166632264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).