N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide

C25H29N5O5 — CID 55427218

IUPACN-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29N5O5/c1-3-35-19-13-8-7-12-18(19)23(32)27-15-9-14-20(31)29(2)21-22(26)30(25(34)28-24(21)33)16-17-10-5-4-6-11-17/h4-8,10-13H,3,9,14-16,26H2,1-2H3,(H,27,32)(H,28,33,34)
InChIKeyNRGREPGDRODDNW-UHFFFAOYSA-N
MW479.54 g/mol
LogP1.74
Rot. Bonds10

About N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide

N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide (PubChem CID 55427218) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide
PubChem CID55427218
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC NameN-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29N5O5/c1-3-35-19-13-8-7-12-18(19)23(32)27-15-9-14-20(31)29(2)21-22(26)30(25(34)28-24(21)33)16-17-10-5-4-6-11-17/h4-8,10-13H,3,9,14-16,26H2,1-2H3,(H,27,32)(H,28,33,34)
InChIKeyNRGREPGDRODDNW-UHFFFAOYSA-N
XLogP1.74
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide with MolForge

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 55537745
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide
CID 55478282
2-ethoxy-N-[4-oxo-4-(N,3,5-trimethylanilino)butyl]benzamide
CID 55919133
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
2-ethoxy-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 55427222
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea
CID 9093509
N-[4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-4-methoxybenzamide
CID 55623438
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-ethoxy-N-ethylbenzamide
CID 18077269
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
CID 55433576
(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)-4-ethyl-N-methylbenzamide
CID 7998139

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide (CID 55427218) is N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCCCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide?
The InChIKey is NRGREPGDRODDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-3-35-19-13-8-7-12-18(19)23(32)27-15-9-14-20(31)29(2)21-22(26)30(25(34)28-24(21)33)16-17-10-5-4-6-11-17/h4-8,10-13H,3,9,14-16,26H2,1-2H3,(H,27,32)(H,28,33,34).
What are the key properties of N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide?
N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide has a molecular weight of 479.54 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide is sourced from PubChem (CID 55427218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).