methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate

C19H25N3O3 — CID 7030133

IUPACmethyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1C(=CN2CCCC2)NC(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C19H25N3O3/c1-12-6-7-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-8-4-5-9-22/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3,(H2,20,21,24)/t16-,17+/m0/s1
InChIKeyBBANTJBNLHTQGY-DLBZAZTESA-N
MW343.43 g/mol
LogP2.38
Rot. Bonds3

About methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate

methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate (PubChem CID 7030133) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate
PubChem CID7030133
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1C(=CN2CCCC2)NC(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C19H25N3O3/c1-12-6-7-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-8-4-5-9-22/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3,(H2,20,21,24)/t16-,17+/m0/s1
InChIKeyBBANTJBNLHTQGY-DLBZAZTESA-N
XLogP2.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

methyl (4R,5S,6Z)-4-(2,5-dimethylphenyl)-2-oxo-6-[[4-(trifluoromethyl)anilino]methylidene]-1,3-diazinane-5-carboxylate
CID 2236692
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2392471
methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2321110
methyl (4R)-4-(2,5-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11943667
ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915900
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364
methyl 6-(benzylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2980792

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate (CID 7030133) is methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate is COC(=O)[C@H]1C(=CN2CCCC2)NC(=O)N[C@@H]1c1cc(C)ccc1C.
What is the InChIKey of methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate?
The InChIKey is BBANTJBNLHTQGY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12-6-7-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-8-4-5-9-22/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3,(H2,20,21,24)/t16-,17+/m0/s1.
What are the key properties of methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate?
methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 7030133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).