(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide

C20H20N4O4 — CID 2202631

IUPAC(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)NC(c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C20H20N4O4/c1-11-7-12(2)9-15(8-11)22-19(25)17-13(3)21-20(26)23-18(17)14-5-4-6-16(10-14)24(27)28/h4-10,17-18H,3H2,1-2H3,(H,22,25)(H2,21,23,26)/t17-,18?/m1/s1
InChIKeyMNSOZOGTXPSXAQ-QNSVNVJESA-N
MW380.40 g/mol
LogP3.33
Rot. Bonds4

About (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide

(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2202631) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2202631
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)NC(c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C20H20N4O4/c1-11-7-12(2)9-15(8-11)22-19(25)17-13(3)21-20(26)23-18(17)14-5-4-6-16(10-14)24(27)28/h4-10,17-18H,3H2,1-2H3,(H,22,25)(H2,21,23,26)/t17-,18?/m1/s1
InChIKeyMNSOZOGTXPSXAQ-QNSVNVJESA-N
XLogP3.33
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,6R)-N-(3-chlorophenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2391798
(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2379759
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2429702
(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2382008
(4R,5S)-4-(2,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2372008
(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
CID 2377645
(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2471978
(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2389742
[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2398813
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
(4R,5S)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138742
(4R,5S)-4-[3-(4-chlorophenoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2365905

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide (CID 2202631) is (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)NC(c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is MNSOZOGTXPSXAQ-QNSVNVJESA-N. The full InChI is InChI=1S/C20H20N4O4/c1-11-7-12(2)9-15(8-11)22-19(25)17-13(3)21-20(26)23-18(17)14-5-4-6-16(10-14)24(27)28/h4-10,17-18H,3H2,1-2H3,(H,22,25)(H2,21,23,26)/t17-,18?/m1/s1.
What are the key properties of (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2202631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).