N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide

C22H22N4O4S — CID 2464973

IUPACN-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22N4O4S/c1-14(27)24-16-8-10-17(11-9-16)31-13-18(28)19-20(23)26(22(30)25(2)21(19)29)12-15-6-4-3-5-7-15/h3-11H,12-13,23H2,1-2H3,(H,24,27)
InChIKeyIMPZTDANRLXMJL-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.11
Rot. Bonds7

About N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2464973) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2464973
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22N4O4S/c1-14(27)24-16-8-10-17(11-9-16)31-13-18(28)19-20(23)26(22(30)25(2)21(19)29)12-15-6-4-3-5-7-15/h3-11H,12-13,23H2,1-2H3,(H,24,27)
InChIKeyIMPZTDANRLXMJL-UHFFFAOYSA-N
XLogP2.11
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide (CID 2464973) is N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is IMPZTDANRLXMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14(27)24-16-8-10-17(11-9-16)31-13-18(28)19-20(23)26(22(30)25(2)21(19)29)12-15-6-4-3-5-7-15/h3-11H,12-13,23H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 438.51 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2464973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).