N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide

C21H28Cl2N4O3S — CID 24980607

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28Cl2N4O3S/c1-4-5-8-26-19(24)18(20(29)25-21(26)30)27(10-13(2)3)17(28)12-31-11-14-6-7-15(22)16(23)9-14/h6-7,9,13H,4-5,8,10-12,24H2,1-3H3,(H,25,29,30)
InChIKeyZUCVXHKSLZEGTG-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.15
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 24980607) has the molecular formula C21H28Cl2N4O3S and a molecular weight of 487.45 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID24980607
Molecular FormulaC21H28Cl2N4O3S
Molecular Weight487.45 g/mol
Exact Mass486.13
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28Cl2N4O3S/c1-4-5-8-26-19(24)18(20(29)25-21(26)30)27(10-13(2)3)17(28)12-31-11-14-6-7-15(22)16(23)9-14/h6-7,9,13H,4-5,8,10-12,24H2,1-3H3,(H,25,29,30)
InChIKeyZUCVXHKSLZEGTG-UHFFFAOYSA-N
XLogP4.15
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.15
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-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide (CID 24980607) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide is CCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is ZUCVXHKSLZEGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O3S/c1-4-5-8-26-19(24)18(20(29)25-21(26)30)27(10-13(2)3)17(28)12-31-11-14-6-7-15(22)16(23)9-14/h6-7,9,13H,4-5,8,10-12,24H2,1-3H3,(H,25,29,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 487.45 g/mol, XLogP of 4.15, 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-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 24980607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).