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

C20H21N5O5 — CID 21268087

IUPAC3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(C)Cc2c(C)c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)c(C)c1
InChIInChI=1S/C20H21N5O5/c1-10-5-6-14(11(2)7-10)22-20(28)24(4)9-13-12(3)16(25(29)30)8-15-17(13)23-19(27)18(26)21-15/h5-8H,9H2,1-4H3,(H,21,26)(H,22,28)(H,23,27)
InChIKeyNGGOZPZXXWWTPE-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.71
Rot. Bonds4

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

3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea (PubChem CID 21268087) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
PubChem CID21268087
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(C)Cc2c(C)c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)c(C)c1
InChIInChI=1S/C20H21N5O5/c1-10-5-6-14(11(2)7-10)22-20(28)24(4)9-13-12(3)16(25(29)30)8-15-17(13)23-19(27)18(26)21-15/h5-8H,9H2,1-4H3,(H,21,26)(H,22,28)(H,23,27)
InChIKeyNGGOZPZXXWWTPE-UHFFFAOYSA-N
XLogP2.71
TPSA141.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,5-dimethoxyphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
CID 21268094
2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 10426257
N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]furan-2-carboxamide
CID 15552018
1-benzyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 108988864
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 5008084
2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid
CID 10268050
N-tert-butyl-2-[(2,4-dimethylphenyl)carbamoyl-methylamino]acetamide
CID 86986380
2-(2,4-dimethylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26416516
3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135949290
2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid
CID 70138915
3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749594
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839713

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea (CID 21268087) is 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea is Cc1ccc(NC(=O)N(C)Cc2c(C)c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea?
The InChIKey is NGGOZPZXXWWTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-10-5-6-14(11(2)7-10)22-20(28)24(4)9-13-12(3)16(25(29)30)8-15-17(13)23-19(27)18(26)21-15/h5-8H,9H2,1-4H3,(H,21,26)(H,22,28)(H,23,27).
What are the key properties of 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea?
3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea has a molecular weight of 411.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea is sourced from PubChem (CID 21268087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).