N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide

C24H27N5O5 — CID 42995892

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
SMILESCC(C)CCN(C(=O)Cc1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H27N5O5/c1-16(2)12-13-27(20(30)14-18-10-6-7-11-19(18)29(33)34)21-22(25)28(24(32)26-23(21)31)15-17-8-4-3-5-9-17/h3-11,16H,12-15,25H2,1-2H3,(H,26,31,32)
InChIKeyONTBVLIPUUTJRJ-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.70
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide (PubChem CID 42995892) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
PubChem CID42995892
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
SMILESCC(C)CCN(C(=O)Cc1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H27N5O5/c1-16(2)12-13-27(20(30)14-18-10-6-7-11-19(18)29(33)34)21-22(25)28(24(32)26-23(21)31)15-17-8-4-3-5-9-17/h3-11,16H,12-15,25H2,1-2H3,(H,26,31,32)
InChIKeyONTBVLIPUUTJRJ-UHFFFAOYSA-N
XLogP2.70
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4-methyl-N-(3-methylbutyl)pentanamide
CID 9101793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534811
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-phenoxyacetamide
CID 4805512
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,2-diphenylacetamide
CID 4816328
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide
CID 30841875
6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646790
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-propylacetamide
CID 17390969
(1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 31302792
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(difluoromethylsulfanyl)-N-(3-methylbutyl)benzamide
CID 24617274
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(2-nitroanilino)propanamide
CID 46514557
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3-phenylbutanamide
CID 24686728

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide (CID 42995892) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide is CC(C)CCN(C(=O)Cc1ccccc1[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-(3-methylbutyl)-2-(2-nitrophenyl)acetamide?
The InChIKey is ONTBVLIPUUTJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-16(2)12-13-27(20(30)14-18-10-6-7-11-19(18)29(33)34)21-22(25)28(24(32)26-23(21)31)15-17-8-4-3-5-9-17/h3-11,16H,12-15,25H2,1-2H3,(H,26,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide has a molecular weight of 465.51 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 42995892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).