methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate

C20H31N3O3 — CID 135693573

IUPACmethyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCOC)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C20H31N3O3/c1-5-23-15(2)18(19(24)26-4)17(22-20(23)21-13-14-25-3)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,5,11-14H2,1-4H3,(H,21,22)/t15-,17+,18-/m1/s1
InChIKeyQADQIRYLHBOIOH-BPQIPLTHSA-N
MW361.49 g/mol
LogP2.09
Rot. Bonds8

About methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate

methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (PubChem CID 135693573) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
PubChem CID135693573
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namemethyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCOC)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C20H31N3O3/c1-5-23-15(2)18(19(24)26-4)17(22-20(23)21-13-14-25-3)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,5,11-14H2,1-4H3,(H,21,22)/t15-,17+,18-/m1/s1
InChIKeyQADQIRYLHBOIOH-BPQIPLTHSA-N
XLogP2.09
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
CID 16745552
methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759620
methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 24793547
methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
CID 135693581
(4R,5R,6R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-phenyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135871454
(4S,5R,6R)-1-ethyl-N-(3-isopropoxypropyl)-2-(3-isopropoxypropylamino)-6-methyl-4-phenethyl-5,6-dihydro-4H-pyrimidine-5-carboxamide
CID 135871475
(4S,5R,6R)-1-(2-ethoxy-2-keto-ethyl)-2-keto-6-methyl-4-phenethyl-hexahydropyrimidine-5-carboxylic acid methyl ester
CID 16759682
methyl (4S,5S,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
CID 16759655
methyl (4R,5S,6R)-1-ethyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759683
methyl (4S,5S,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
CID 16759684
Ethyl 4-oxo-6-phenyl-2-(piperidin-1-yl)-1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 666896
methyl (4R,5R,6R)-2-(cyclopropylmethylamino)-1-ethyl-6-methyl-4-phenyl-5,6-dihydro-4H-pyrimidine-5-carboxylate
CID 135871444

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (CID 135693573) is methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCOC)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is QADQIRYLHBOIOH-BPQIPLTHSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-5-23-15(2)18(19(24)26-4)17(22-20(23)21-13-14-25-3)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,5,11-14H2,1-4H3,(H,21,22)/t15-,17+,18-/m1/s1.
What are the key properties of methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135693573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).