N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide

C22H23N5O6 — CID 26118483

IUPACN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23N5O6/c1-14-8-9-16(12-17(14)27(31)32)21(29)26(13-15-6-4-3-5-7-15)18-19(23)25(10-11-33-2)22(30)24-20(18)28/h3-9,12H,10-11,13,23H2,1-2H3,(H,24,28,30)
InChIKeyUNONTWLNAITUMD-UHFFFAOYSA-N
MW453.46 g/mol
LogP1.83
Rot. Bonds8

About N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide

N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide (PubChem CID 26118483) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide
PubChem CID26118483
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23N5O6/c1-14-8-9-16(12-17(14)27(31)32)21(29)26(13-15-6-4-3-5-7-15)18-19(23)25(10-11-33-2)22(30)24-20(18)28/h3-9,12H,10-11,13,23H2,1-2H3,(H,24,28,30)
InChIKeyUNONTWLNAITUMD-UHFFFAOYSA-N
XLogP1.83
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide
CID 4847794
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide
CID 16548940
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-(difluoromethoxy)-3-methoxybenzamide
CID 26118391
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-(pyrimidin-2-ylamino)benzamide
CID 25333279
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-(cyclopropanecarbonylamino)benzamide
CID 55335336
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,5-difluorobenzamide
CID 55375335
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-4-chloro-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4847773
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylpentanamide
CID 31301943
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-(3,5-dimethylphenoxy)propanamide
CID 35535172
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(1-methylpyrazol-3-yl)acetamide
CID 166207619
(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide
CID 26118598
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,2-dichlorocyclopropane-1-carboxamide
CID 42906790

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide (CID 26118483) is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide is COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide?
The InChIKey is UNONTWLNAITUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-14-8-9-16(12-17(14)27(31)32)21(29)26(13-15-6-4-3-5-7-15)18-19(23)25(10-11-33-2)22(30)24-20(18)28/h3-9,12H,10-11,13,23H2,1-2H3,(H,24,28,30).
What are the key properties of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide?
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide has a molecular weight of 453.46 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 26118483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).