2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H21ClFN3O3 — CID 51368976

IUPAC2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1CCO
InChIInChI=1S/C22H21ClFN3O3/c1-14-19(9-10-28)22(30)27(21(26-14)16-3-2-4-17(23)11-16)13-20(29)25-12-15-5-7-18(24)8-6-15/h2-8,11,28H,9-10,12-13H2,1H3,(H,25,29)
InChIKeySCIBRQARZOYNFZ-UHFFFAOYSA-N
MW429.88 g/mol
LogP2.86
Rot. Bonds7

About 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 51368976) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID51368976
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1CCO
InChIInChI=1S/C22H21ClFN3O3/c1-14-19(9-10-28)22(30)27(21(26-14)16-3-2-4-17(23)11-16)13-20(29)25-12-15-5-7-18(24)8-6-15/h2-8,11,28H,9-10,12-13H2,1H3,(H,25,29)
InChIKeySCIBRQARZOYNFZ-UHFFFAOYSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 51368976) is 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1CCO.
What is the InChIKey of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is SCIBRQARZOYNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-14-19(9-10-28)22(30)27(21(26-14)16-3-2-4-17(23)11-16)13-20(29)25-12-15-5-7-18(24)8-6-15/h2-8,11,28H,9-10,12-13H2,1H3,(H,25,29).
What are the key properties of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 429.88 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 51368976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).