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

C21H21FN4O3S — CID 55433576

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
SMILESCN(C(=O)CCSc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21FN4O3S/c1-25(17(27)11-12-30-16-10-6-5-9-15(16)22)18-19(23)26(21(29)24-20(18)28)13-14-7-3-2-4-8-14/h2-10H,11-13,23H2,1H3,(H,24,28,29)
InChIKeyGGBDESGOVSTLPT-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.45
Rot. Bonds7

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide (PubChem CID 55433576) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
PubChem CID55433576
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
SMILESCN(C(=O)CCSc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21FN4O3S/c1-25(17(27)11-12-30-16-10-6-5-9-15(16)22)18-19(23)26(21(29)24-20(18)28)13-14-7-3-2-4-8-14/h2-10H,11-13,23H2,1H3,(H,24,28,29)
InChIKeyGGBDESGOVSTLPT-UHFFFAOYSA-N
XLogP2.45
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 55336893
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-chlorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848050
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
CID 8635442
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848053
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide
CID 55456274
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 55537745
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 27640793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[methyl(2-methylprop-2-enyl)amino]acetamide
CID 8635399
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-propylacetamide
CID 17390969

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide (CID 55433576) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide is CN(C(=O)CCSc1ccccc1F)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-(2-fluorophenyl)sulfanyl-N-methylpropanamide?
The InChIKey is GGBDESGOVSTLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25(17(27)11-12-30-16-10-6-5-9-15(16)22)18-19(23)26(21(29)24-20(18)28)13-14-7-3-2-4-8-14/h2-10H,11-13,23H2,1H3,(H,24,28,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide has a molecular weight of 428.49 g/mol, XLogP of 2.45, 7 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-(2-fluorophenyl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 55433576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).