(2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide

C19H22N4O3 — CID 128985776

IUPAC(2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide
SMILESCCc1ncc(NC(=O)[C@@H]2[C@@H](C)OCC(=O)N2Cc2ccccc2)cn1
InChIInChI=1S/C19H22N4O3/c1-3-16-20-9-15(10-21-16)22-19(25)18-13(2)26-12-17(24)23(18)11-14-7-5-4-6-8-14/h4-10,13,18H,3,11-12H2,1-2H3,(H,22,25)/t13-,18+/m1/s1
InChIKeyMXTXDSRYRMVINT-ACJLOTCBSA-N
MW354.41 g/mol
LogP1.79
Rot. Bonds5

About (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide

(2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide (PubChem CID 128985776) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide
PubChem CID128985776
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide
SMILESCCc1ncc(NC(=O)[C@@H]2[C@@H](C)OCC(=O)N2Cc2ccccc2)cn1
InChIInChI=1S/C19H22N4O3/c1-3-16-20-9-15(10-21-16)22-19(25)18-13(2)26-12-17(24)23(18)11-14-7-5-4-6-8-14/h4-10,13,18H,3,11-12H2,1-2H3,(H,22,25)/t13-,18+/m1/s1
InChIKeyMXTXDSRYRMVINT-ACJLOTCBSA-N
XLogP1.79
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide (CID 128985776) is (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide is CCc1ncc(NC(=O)[C@@H]2[C@@H](C)OCC(=O)N2Cc2ccccc2)cn1.
What is the InChIKey of (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide?
The InChIKey is MXTXDSRYRMVINT-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-16-20-9-15(10-21-16)22-19(25)18-13(2)26-12-17(24)23(18)11-14-7-5-4-6-8-14/h4-10,13,18H,3,11-12H2,1-2H3,(H,22,25)/t13-,18+/m1/s1.
What are the key properties of (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide?
(2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-N-(2-ethylpyrimidin-5-yl)-2-methyl-5-oxomorpholine-3-carboxamide is sourced from PubChem (CID 128985776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).