methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate

C22H28N4O2 — CID 135693590

IUPACmethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCc2cccnc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C22H28N4O2/c1-4-26-16(2)19(21(27)28-3)20(18-10-6-5-7-11-18)25-22(26)24-14-12-17-9-8-13-23-15-17/h5-11,13,15-16,19-20H,4,12,14H2,1-3H3,(H,24,25)/t16-,19-,20+/m1/s1
InChIKeyHQMPZXHJADPLRQ-AHRSYUTCSA-N
MW380.49 g/mol
LogP2.82
Rot. Bonds6

About methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate

methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate (PubChem CID 135693590) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate
PubChem CID135693590
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Namemethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCc2cccnc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C22H28N4O2/c1-4-26-16(2)19(21(27)28-3)20(18-10-6-5-7-11-18)25-22(26)24-14-12-17-9-8-13-23-15-17/h5-11,13,15-16,19-20H,4,12,14H2,1-3H3,(H,24,25)/t16-,19-,20+/m1/s1
InChIKeyHQMPZXHJADPLRQ-AHRSYUTCSA-N
XLogP2.82
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate (CID 135693590) is methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCc2cccnc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate?
The InChIKey is HQMPZXHJADPLRQ-AHRSYUTCSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-4-26-16(2)19(21(27)28-3)20(18-10-6-5-7-11-18)25-22(26)24-14-12-17-9-8-13-23-15-17/h5-11,13,15-16,19-20H,4,12,14H2,1-3H3,(H,24,25)/t16-,19-,20+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135693590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).