N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide

C25H29FN4O3S — CID 24687950

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29FN4O3S/c1-17(2)12-14-29(21(31)13-15-34-20-10-8-19(26)9-11-20)22-23(27)30(25(33)28-24(22)32)16-18-6-4-3-5-7-18/h3-11,17H,12-16,27H2,1-2H3,(H,28,32,33)
InChIKeyWQECGVOKFGZCRD-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.87
Rot. Bonds10

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide (PubChem CID 24687950) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
PubChem CID24687950
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29FN4O3S/c1-17(2)12-14-29(21(31)13-15-34-20-10-8-19(26)9-11-20)22-23(27)30(25(33)28-24(22)32)16-18-6-4-3-5-7-18/h3-11,17H,12-16,27H2,1-2H3,(H,28,32,33)
InChIKeyWQECGVOKFGZCRD-UHFFFAOYSA-N
XLogP3.87
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.87
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)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide (CID 24687950) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide is CC(C)CCN(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)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The InChIKey is WQECGVOKFGZCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-17(2)12-14-29(21(31)13-15-34-20-10-8-19(26)9-11-20)22-23(27)30(25(33)28-24(22)32)16-18-6-4-3-5-7-18/h3-11,17H,12-16,27H2,1-2H3,(H,28,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide has a molecular weight of 484.60 g/mol, XLogP of 3.87, 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)-3-(4-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 24687950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).