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

C21H33N3O3 — CID 135871456

IUPACmethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCCOC(C)C)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C21H33N3O3/c1-6-24-16(4)18(20(25)26-5)19(17-11-8-7-9-12-17)23-21(24)22-13-10-14-27-15(2)3/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3,(H,22,23)/t16-,18-,19+/m1/s1
InChIKeyYDRNLDNTYMCTTD-QRQLOZEOSA-N
MW375.51 g/mol
LogP3.00
Rot. Bonds8

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

methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate (PubChem CID 135871456) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
PubChem CID135871456
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namemethyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCCOC(C)C)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C21H33N3O3/c1-6-24-16(4)18(20(25)26-5)19(17-11-8-7-9-12-17)23-21(24)22-13-10-14-27-15(2)3/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3,(H,22,23)/t16-,18-,19+/m1/s1
InChIKeyYDRNLDNTYMCTTD-QRQLOZEOSA-N
XLogP3.00
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.00
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'}

Analyze methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S,5S,6R)-1-benzyl-2-keto-6-methyl-4-phenethyl-hexahydropyrimidine-5-carboxylic acid methyl ester
CID 16759673
Ethyl 3-({4-[(4-methylpiperidin-1-YL)methyl]piperidine-1-carbonyl}amino)-3-phenylpropanoate
CID 16033520
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 (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759681
(4S)-2-[3-(diethylamino)propylamino]-1-ethyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693568
(4S,5R,6R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-phenethyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693573
methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
CID 135693581
(4S)-1-benzyl-2-(3-isopropoxypropylamino)-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135871442
(4R,5R,6R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-phenyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135871454
methyl (4R,5S,6R)-2-[2-(4-bromophenyl)ethylimino]-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
CID 135871464
(4S,5R,6R)-1-ethyl-N-(3-isopropoxypropyl)-2-(3-isopropoxypropylamino)-6-methyl-4-phenethyl-5,6-dihydro-4H-pyrimidine-5-carboxamide
CID 135871475

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate (CID 135871456) is methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCCOC(C)C)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-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The InChIKey is YDRNLDNTYMCTTD-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-6-24-16(4)18(20(25)26-5)19(17-11-8-7-9-12-17)23-21(24)22-13-10-14-27-15(2)3/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3,(H,22,23)/t16-,18-,19+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.00, 8 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-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135871456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).