N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide

C23H24N4O4S — CID 18572158

IUPACN-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SCC(=O)NCCc3ccccc3)n(C)c2=O)cc1
InChIInChI=1S/C23H24N4O4S/c1-27-22(30)19(21(29)26-17-8-10-18(31-2)11-9-17)14-25-23(27)32-15-20(28)24-13-12-16-6-4-3-5-7-16/h3-11,14H,12-13,15H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyWACMDSZMDYRXEE-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.49
Rot. Bonds9

About N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide

N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 18572158) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID18572158
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SCC(=O)NCCc3ccccc3)n(C)c2=O)cc1
InChIInChI=1S/C23H24N4O4S/c1-27-22(30)19(21(29)26-17-8-10-18(31-2)11-9-17)14-25-23(27)32-15-20(28)24-13-12-16-6-4-3-5-7-16/h3-11,14H,12-13,15H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyWACMDSZMDYRXEE-UHFFFAOYSA-N
XLogP2.49
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (CID 18572158) is N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(SCC(=O)NCCc3ccccc3)n(C)c2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is WACMDSZMDYRXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-27-22(30)19(21(29)26-17-8-10-18(31-2)11-9-17)14-25-23(27)32-15-20(28)24-13-12-16-6-4-3-5-7-16/h3-11,14H,12-13,15H2,1-2H3,(H,24,28)(H,26,29).
What are the key properties of N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).