N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

C25H30N4O4S — CID 24979791

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCOCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H30N4O4S/c1-18-9-11-20(12-10-18)16-34-17-21(30)28(13-6-14-33-2)22-23(26)29(25(32)27-24(22)31)15-19-7-4-3-5-8-19/h3-5,7-12H,6,13-17,26H2,1-2H3,(H,27,31,32)
InChIKeyQWEZDOBJZXSWPO-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.78
Rot. Bonds11

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 24979791) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID24979791
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCOCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H30N4O4S/c1-18-9-11-20(12-10-18)16-34-17-21(30)28(13-6-14-33-2)22-23(26)29(25(32)27-24(22)31)15-19-7-4-3-5-8-19/h3-5,7-12H,6,13-17,26H2,1-2H3,(H,27,31,32)
InChIKeyQWEZDOBJZXSWPO-UHFFFAOYSA-N
XLogP2.78
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 24979791) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is COCCCN(C(=O)CSCc1ccc(C)cc1)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-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is QWEZDOBJZXSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-18-9-11-20(12-10-18)16-34-17-21(30)28(13-6-14-33-2)22-23(26)29(25(32)27-24(22)31)15-19-7-4-3-5-8-19/h3-5,7-12H,6,13-17,26H2,1-2H3,(H,27,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 2.78, 11 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-methoxypropyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 24979791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).