N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide

C22H21FN4O5S — CID 87738656

IUPACN-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide
SMILESCS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)nc(N3CCOCC3)c(NC=O)c2=O)cc1
InChIInChI=1S/C22H21FN4O5S/c1-33(30,31)18-8-6-17(7-9-18)27-20(15-2-4-16(23)5-3-15)25-21(19(22(27)29)24-14-28)26-10-12-32-13-11-26/h2-9,14H,10-13H2,1H3,(H,24,28)
InChIKeyMSZOIFCIQVIROY-UHFFFAOYSA-N
MW472.50 g/mol
LogP1.85
Rot. Bonds6

About N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide

N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide (PubChem CID 87738656) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide
PubChem CID87738656
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC NameN-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide
SMILESCS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)nc(N3CCOCC3)c(NC=O)c2=O)cc1
InChIInChI=1S/C22H21FN4O5S/c1-33(30,31)18-8-6-17(7-9-18)27-20(15-2-4-16(23)5-3-15)25-21(19(22(27)29)24-14-28)26-10-12-32-13-11-26/h2-9,14H,10-13H2,1H3,(H,24,28)
InChIKeyMSZOIFCIQVIROY-UHFFFAOYSA-N
XLogP1.85
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide (CID 87738656) is N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide is CS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)nc(N3CCOCC3)c(NC=O)c2=O)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide?
The InChIKey is MSZOIFCIQVIROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-33(30,31)18-8-6-17(7-9-18)27-20(15-2-4-16(23)5-3-15)25-21(19(22(27)29)24-14-28)26-10-12-32-13-11-26/h2-9,14H,10-13H2,1H3,(H,24,28).
What are the key properties of N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide?
N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide has a molecular weight of 472.50 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-morpholin-4-yl-6-oxopyrimidin-5-yl]formamide is sourced from PubChem (CID 87738656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).