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

C20H20N4O6 — CID 2471978

IUPAC(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O6/c1-11-17(19(25)22-12-5-4-6-13(9-12)24(27)28)18(23-20(26)21-11)15-8-7-14(29-2)10-16(15)30-3/h4-10,17-18H,1H2,2-3H3,(H,22,25)(H2,21,23,26)/t17-,18+/m0/s1
InChIKeyQUULGQPQTFREPK-ZWKOTPCHSA-N
MW412.40 g/mol
LogP2.73
Rot. Bonds6

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

(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2471978) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2471978
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O6/c1-11-17(19(25)22-12-5-4-6-13(9-12)24(27)28)18(23-20(26)21-11)15-8-7-14(29-2)10-16(15)30-3/h4-10,17-18H,1H2,2-3H3,(H,22,25)(H2,21,23,26)/t17-,18+/m0/s1
InChIKeyQUULGQPQTFREPK-ZWKOTPCHSA-N
XLogP2.73
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2429702
(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,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2379759
(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2382008
(5S,6R)-N-(3-chlorophenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2391798
(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2202631
1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 2206544
(4S)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721753
(4R)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721790
(4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2237094
(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2294678

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide (CID 2471978) is (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is QUULGQPQTFREPK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-11-17(19(25)22-12-5-4-6-13(9-12)24(27)28)18(23-20(26)21-11)15-8-7-14(29-2)10-16(15)30-3/h4-10,17-18H,1H2,2-3H3,(H,22,25)(H2,21,23,26)/t17-,18+/m0/s1.
What are the key properties of (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2471978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).