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

C19H26N6O4 — CID 55478282

IUPAC2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N6O4/c1-3-4-10-21-18(28)22-14(26)12-24(2)15-16(20)25(19(29)23-17(15)27)11-13-8-6-5-7-9-13/h5-9H,3-4,10-12,20H2,1-2H3,(H,23,27,29)(H2,21,22,26,28)
InChIKeyYNDZLQBYCDJGMY-UHFFFAOYSA-N
MW402.46 g/mol
LogP0.23
Rot. Bonds8

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

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide (PubChem CID 55478282) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide
PubChem CID55478282
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N6O4/c1-3-4-10-21-18(28)22-14(26)12-24(2)15-16(20)25(19(29)23-17(15)27)11-13-8-6-5-7-9-13/h5-9H,3-4,10-12,20H2,1-2H3,(H,23,27,29)(H2,21,22,26,28)
InChIKeyYNDZLQBYCDJGMY-UHFFFAOYSA-N
XLogP0.23
TPSA142.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 55477513
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea
CID 9093509
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-[4-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-4-oxobutyl]-2-ethoxybenzamide
CID 55427218
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(tert-butylcarbamoyl)acetamide
CID 55474865
6-amino-1-benzyl-5-(butylamino)pyrimidine-2,4-dione
CID 3828480
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-propylthiourea
CID 9093587
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide
CID 55500423
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(1,2-diphenylethyl)acetamide
CID 55499880
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55387278
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,5-dimethylbenzamide
CID 4816306

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide?
The IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide (CID 55478282) is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide is CCCCNC(=O)NC(=O)CN(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide?
The InChIKey is YNDZLQBYCDJGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-3-4-10-21-18(28)22-14(26)12-24(2)15-16(20)25(19(29)23-17(15)27)11-13-8-6-5-7-9-13/h5-9H,3-4,10-12,20H2,1-2H3,(H,23,27,29)(H2,21,22,26,28).
What are the key properties of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide?
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide has a molecular weight of 402.46 g/mol, XLogP of 0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide is sourced from PubChem (CID 55478282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).