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

C25H30N4O3S — CID 25163849

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H30N4O3S/c1-3-4-14-28(21(30)17-33-16-20-12-10-18(2)11-13-20)22-23(26)29(25(32)27-24(22)31)15-19-8-6-5-7-9-19/h5-13H,3-4,14-17,26H2,1-2H3,(H,27,31,32)
InChIKeyDHCUTEGWNBKVDV-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.54
Rot. Bonds10

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 25163849) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID25163849
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H30N4O3S/c1-3-4-14-28(21(30)17-33-16-20-12-10-18(2)11-13-20)22-23(26)29(25(32)27-24(22)31)15-19-8-6-5-7-9-19/h5-13H,3-4,14-17,26H2,1-2H3,(H,27,31,32)
InChIKeyDHCUTEGWNBKVDV-UHFFFAOYSA-N
XLogP3.54
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 25163849) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide is CCCCN(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-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is DHCUTEGWNBKVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-3-4-14-28(21(30)17-33-16-20-12-10-18(2)11-13-20)22-23(26)29(25(32)27-24(22)31)15-19-8-6-5-7-9-19/h5-13H,3-4,14-17,26H2,1-2H3,(H,27,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 466.61 g/mol, XLogP of 3.54, 10 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-butyl-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 25163849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).