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

C23H25FN4O3S — CID 24818037

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide
SMILESCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25FN4O3S/c1-2-13-27(19(29)12-14-32-18-10-8-17(24)9-11-18)20-21(25)28(23(31)26-22(20)30)15-16-6-4-3-5-7-16/h3-11H,2,12-15,25H2,1H3,(H,26,30,31)
InChIKeyLQPQDKLUYOZRSB-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.23
Rot. Bonds9

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide (PubChem CID 24818037) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide
PubChem CID24818037
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide
SMILESCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25FN4O3S/c1-2-13-27(19(29)12-14-32-18-10-8-17(24)9-11-18)20-21(25)28(23(31)26-22(20)30)15-16-6-4-3-5-7-16/h3-11H,2,12-15,25H2,1H3,(H,26,30,31)
InChIKeyLQPQDKLUYOZRSB-UHFFFAOYSA-N
XLogP3.23
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.23
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-propylpropanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide (CID 24818037) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide is CCCN(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-propylpropanamide?
The InChIKey is LQPQDKLUYOZRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-2-13-27(19(29)12-14-32-18-10-8-17(24)9-11-18)20-21(25)28(23(31)26-22(20)30)15-16-6-4-3-5-7-16/h3-11H,2,12-15,25H2,1H3,(H,26,30,31).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenyl)sulfanyl-N-propylpropanamide has a molecular weight of 456.54 g/mol, XLogP of 3.23, 9 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-propylpropanamide is sourced from PubChem (CID 24818037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).