N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide

C24H27FN4O3S — CID 24981614

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H27FN4O3S/c1-2-3-14-28(20(30)13-15-33-19-11-9-18(25)10-12-19)21-22(26)29(24(32)27-23(21)31)16-17-7-5-4-6-8-17/h4-12H,2-3,13-16,26H2,1H3,(H,27,31,32)
InChIKeyZFQRKMMXOWYGHL-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.62
Rot. Bonds10

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 24981614) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID24981614
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H27FN4O3S/c1-2-3-14-28(20(30)13-15-33-19-11-9-18(25)10-12-19)21-22(26)29(24(32)27-23(21)31)16-17-7-5-4-6-8-17/h4-12H,2-3,13-16,26H2,1H3,(H,27,31,32)
InChIKeyZFQRKMMXOWYGHL-UHFFFAOYSA-N
XLogP3.62
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.62
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-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide (CID 24981614) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide is CCCCN(C(=O)CCSc1ccc(F)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-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is ZFQRKMMXOWYGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-2-3-14-28(20(30)13-15-33-19-11-9-18(25)10-12-19)21-22(26)29(24(32)27-23(21)31)16-17-7-5-4-6-8-17/h4-12H,2-3,13-16,26H2,1H3,(H,27,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 470.57 g/mol, XLogP of 3.62, 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-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 24981614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).