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

C21H21ClN4O3S — CID 55456274

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21ClN4O3S/c1-13(30-16-10-8-15(22)9-11-16)20(28)25(2)17-18(23)26(21(29)24-19(17)27)12-14-6-4-3-5-7-14/h3-11,13H,12,23H2,1-2H3,(H,24,27,29)
InChIKeyCOEIMXDJCONCFO-UHFFFAOYSA-N
MW444.94 g/mol
LogP2.96
Rot. Bonds6

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide (PubChem CID 55456274) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide
PubChem CID55456274
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21ClN4O3S/c1-13(30-16-10-8-15(22)9-11-16)20(28)25(2)17-18(23)26(21(29)24-19(17)27)12-14-6-4-3-5-7-14/h3-11,13H,12,23H2,1-2H3,(H,24,27,29)
InChIKeyCOEIMXDJCONCFO-UHFFFAOYSA-N
XLogP2.96
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 24555130
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-chlorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848050
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)-N-methylpropanamide
CID 52895782
(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)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
CID 55433576
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[1-(4-chlorophenyl)ethyl-methylamino]-N-ethylacetamide
CID 43056155
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(difluoromethylsulfanyl)-N-(3-methylbutyl)benzamide
CID 24617274
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 24982695
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 55335384
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 55336833
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
CID 8635442

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide (CID 55456274) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide is CC(Sc1ccc(Cl)cc1)C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide?
The InChIKey is COEIMXDJCONCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-13(30-16-10-8-15(22)9-11-16)20(28)25(2)17-18(23)26(21(29)24-19(17)27)12-14-6-4-3-5-7-14/h3-11,13H,12,23H2,1-2H3,(H,24,27,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide has a molecular weight of 444.94 g/mol, XLogP of 2.96, 6 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)-2-(4-chlorophenyl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 55456274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).