N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide

C23H26N6O6 — CID 46514557

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide
SMILESCOCCN(C(=O)CCNc1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N6O6/c1-35-14-13-27(19(30)11-12-25-17-9-5-6-10-18(17)29(33)34)20-21(24)28(23(32)26-22(20)31)15-16-7-3-2-4-8-16/h2-10,25H,11-15,24H2,1H3,(H,26,31,32)
InChIKeyMRCWWYNYXPUYFS-UHFFFAOYSA-N
MW482.50 g/mol
LogP1.56
Rot. Bonds11

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide (PubChem CID 46514557) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide
PubChem CID46514557
Molecular FormulaC23H26N6O6
Molecular Weight482.50 g/mol
Exact Mass482.19
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide
SMILESCOCCN(C(=O)CCNc1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N6O6/c1-35-14-13-27(19(30)11-12-25-17-9-5-6-10-18(17)29(33)34)20-21(24)28(23(32)26-22(20)31)15-16-7-3-2-4-8-16/h2-10,25H,11-15,24H2,1H3,(H,26,31,32)
InChIKeyMRCWWYNYXPUYFS-UHFFFAOYSA-N
XLogP1.56
TPSA165.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(4-methylphenoxy)propanamide
CID 29297824
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-cyclopentyl-N-(2-methoxyethyl)propanamide
CID 26120762
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 31905577
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
CID 42995892
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894400
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 43059471
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-2-methylanilino)-N-(3-methoxypropyl)acetamide
CID 26417512
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-(2-propan-2-ylanilino)acetamide
CID 24583325
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CID 27147187
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CID 71904469

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide (CID 46514557) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide is COCCN(C(=O)CCNc1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide?
The InChIKey is MRCWWYNYXPUYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6/c1-35-14-13-27(19(30)11-12-25-17-9-5-6-10-18(17)29(33)34)20-21(24)28(23(32)26-22(20)31)15-16-7-3-2-4-8-16/h2-10,25H,11-15,24H2,1H3,(H,26,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide has a molecular weight of 482.50 g/mol, XLogP of 1.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 46514557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).