3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea

C20H21N5O7 — CID 21268094

IUPAC3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
SMILESCOc1ccc(OC)c(NC(=O)N(C)Cc2c(C)c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)c1
InChIInChI=1S/C20H21N5O7/c1-10-12(17-14(8-15(10)25(29)30)21-18(26)19(27)23-17)9-24(2)20(28)22-13-7-11(31-3)5-6-16(13)32-4/h5-8H,9H2,1-4H3,(H,21,26)(H,22,28)(H,23,27)
InChIKeyXSMZBZDKPNMLGV-UHFFFAOYSA-N
MW443.42 g/mol
LogP2.11
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea

3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea (PubChem CID 21268094) has the molecular formula C20H21N5O7 and a molecular weight of 443.42 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
PubChem CID21268094
Molecular FormulaC20H21N5O7
Molecular Weight443.42 g/mol
Exact Mass443.14
IUPAC Name3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
SMILESCOc1ccc(OC)c(NC(=O)N(C)Cc2c(C)c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)c1
InChIInChI=1S/C20H21N5O7/c1-10-12(17-14(8-15(10)25(29)30)21-18(26)19(27)23-17)9-24(2)20(28)22-13-7-11(31-3)5-6-16(13)32-4/h5-8H,9H2,1-4H3,(H,21,26)(H,22,28)(H,23,27)
InChIKeyXSMZBZDKPNMLGV-UHFFFAOYSA-N
XLogP2.11
TPSA159.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
CID 21268087
N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]furan-2-carboxamide
CID 15552018
3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135949290
3-(2,5-dimethoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86856033
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4967870
3-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 44765235
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 971658
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
CID 55694053
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(2-methyl-5-methylsulfonylphenyl)urea
CID 55698825
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
1-N,3-N-bis(2,5-dimethoxyphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 1116125

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea (CID 21268094) is 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea is COc1ccc(OC)c(NC(=O)N(C)Cc2c(C)c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea?
The InChIKey is XSMZBZDKPNMLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O7/c1-10-12(17-14(8-15(10)25(29)30)21-18(26)19(27)23-17)9-24(2)20(28)22-13-7-11(31-3)5-6-16(13)32-4/h5-8H,9H2,1-4H3,(H,21,26)(H,22,28)(H,23,27).
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea?
3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea has a molecular weight of 443.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea is sourced from PubChem (CID 21268094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).