methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C22H29N3O4 — CID 51683439

IUPACmethyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2C[C@H](C)O[C@@H](C)C2)N(C2CC2)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C22H29N3O4/c1-14-11-24(12-15(2)29-14)13-18-19(21(26)28-3)20(16-7-5-4-6-8-16)23-22(27)25(18)17-9-10-17/h4-8,14-15,17,20H,9-13H2,1-3H3,(H,23,27)/t14-,15-,20-/m0/s1
InChIKeyBVOMLIHDTIGLOB-AVYPCKFXSA-N
MW399.49 g/mol
LogP2.45
Rot. Bonds5

About methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 51683439) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID51683439
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2C[C@H](C)O[C@@H](C)C2)N(C2CC2)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C22H29N3O4/c1-14-11-24(12-15(2)29-14)13-18-19(21(26)28-3)20(16-7-5-4-6-8-16)23-22(27)25(18)17-9-10-17/h4-8,14-15,17,20H,9-13H2,1-3H3,(H,23,27)/t14-,15-,20-/m0/s1
InChIKeyBVOMLIHDTIGLOB-AVYPCKFXSA-N
XLogP2.45
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 51683439) is methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2C[C@H](C)O[C@@H](C)C2)N(C2CC2)C(=O)N[C@H]1c1ccccc1.
What is the InChIKey of methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BVOMLIHDTIGLOB-AVYPCKFXSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-11-24(12-15(2)29-14)13-18-19(21(26)28-3)20(16-7-5-4-6-8-16)23-22(27)25(18)17-9-10-17/h4-8,14-15,17,20H,9-13H2,1-3H3,(H,23,27)/t14-,15-,20-/m0/s1.
What are the key properties of methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 51683439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).