N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide

C23H26N4O4 — CID 55537745

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide
SMILESCc1ccccc1OCCCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N4O4/c1-16-9-6-7-12-18(16)31-14-8-13-19(28)26(2)20-21(24)27(23(30)25-22(20)29)15-17-10-4-3-5-11-17/h3-7,9-12H,8,13-15,24H2,1-2H3,(H,25,29,30)
InChIKeyBYFDHOMLNPJCAD-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.30
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide (PubChem CID 55537745) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide
PubChem CID55537745
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide
SMILESCc1ccccc1OCCCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N4O4/c1-16-9-6-7-12-18(16)31-14-8-13-19(28)26(2)20-21(24)27(23(30)25-22(20)29)15-17-10-4-3-5-11-17/h3-7,9-12H,8,13-15,24H2,1-2H3,(H,25,29,30)
InChIKeyBYFDHOMLNPJCAD-UHFFFAOYSA-N
XLogP2.30
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-(2-methylphenoxy)propanamide
CID 24687151
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 25162787
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2-methylphenoxy)acetamide
CID 4805502
N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide
CID 55427218
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2,6-dimethylphenoxy)-N-(3-methoxypropyl)propanamide
CID 39090858
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
CID 55433576
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[methyl(2-methylprop-2-enyl)amino]acetamide
CID 8635399
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-(2-methoxyethyl)-3-(4-methylphenoxy)propanamide
CID 29297824
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
CID 8635442

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide (CID 55537745) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide is Cc1ccccc1OCCCC(=O)N(C)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-methyl-4-(2-methylphenoxy)butanamide?
The InChIKey is BYFDHOMLNPJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16-9-6-7-12-18(16)31-14-8-13-19(28)26(2)20-21(24)27(23(30)25-22(20)29)15-17-10-4-3-5-11-17/h3-7,9-12H,8,13-15,24H2,1-2H3,(H,25,29,30).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide has a molecular weight of 422.49 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide is sourced from PubChem (CID 55537745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).