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

C22H21FN4O3S — CID 18572144

IUPACN-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN4O3S/c1-27-21(30)18(20(29)26-17-9-7-16(23)8-10-17)13-25-22(27)31-14-19(28)24-12-11-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,24,28)(H,26,29)
InChIKeyHINGGQOUJFWGCK-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.62
Rot. Bonds8

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

N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 18572144) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID18572144
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN4O3S/c1-27-21(30)18(20(29)26-17-9-7-16(23)8-10-17)13-25-22(27)31-14-19(28)24-12-11-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,24,28)(H,26,29)
InChIKeyHINGGQOUJFWGCK-UHFFFAOYSA-N
XLogP2.62
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide (CID 18572144) is N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is Cn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccc(F)cc2)c1=O.
What is the InChIKey of N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is HINGGQOUJFWGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-27-21(30)18(20(29)26-17-9-7-16(23)8-10-17)13-25-22(27)31-14-19(28)24-12-11-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,24,28)(H,26,29).
What are the key properties of N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide?
N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).