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

C23H24N4O4S — CID 18572168

IUPACN-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc(SCC(=O)NCCc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H24N4O4S/c1-27-22(30)17(21(29)26-18-10-6-7-11-19(18)31-2)14-25-23(27)32-15-20(28)24-13-12-16-8-4-3-5-9-16/h3-11,14H,12-13,15H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyJJWRXIZGPQZPRD-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.49
Rot. Bonds9

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

N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 18572168) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID18572168
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc(SCC(=O)NCCc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H24N4O4S/c1-27-22(30)17(21(29)26-18-10-6-7-11-19(18)31-2)14-25-23(27)32-15-20(28)24-13-12-16-8-4-3-5-9-16/h3-11,14H,12-13,15H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyJJWRXIZGPQZPRD-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-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (CID 18572168) is N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is COc1ccccc1NC(=O)c1cnc(SCC(=O)NCCc2ccccc2)n(C)c1=O.
What is the InChIKey of N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is JJWRXIZGPQZPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-27-22(30)17(21(29)26-18-10-6-7-11-19(18)31-2)14-25-23(27)32-15-20(28)24-13-12-16-8-4-3-5-9-16/h3-11,14H,12-13,15H2,1-2H3,(H,24,28)(H,26,29).
What are the key properties of N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
N-(2-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-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).