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

C18H22ClN3O4 — CID 51368940

IUPAC2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(CCO)c1=O
InChIInChI=1S/C18H22ClN3O4/c1-12-15(6-8-23)18(25)22(11-16(24)20-7-9-26-2)17(21-12)13-4-3-5-14(19)10-13/h3-5,10,23H,6-9,11H2,1-2H3,(H,20,24)
InChIKeyJAFJVRXGOLOHLQ-UHFFFAOYSA-N
MW379.84 g/mol
LogP1.17
Rot. Bonds8

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

2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 51368940) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID51368940
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(CCO)c1=O
InChIInChI=1S/C18H22ClN3O4/c1-12-15(6-8-23)18(25)22(11-16(24)20-7-9-26-2)17(21-12)13-4-3-5-14(19)10-13/h3-5,10,23H,6-9,11H2,1-2H3,(H,20,24)
InChIKeyJAFJVRXGOLOHLQ-UHFFFAOYSA-N
XLogP1.17
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide (CID 51368940) is 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(CCO)c1=O.
What is the InChIKey of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is JAFJVRXGOLOHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-12-15(6-8-23)18(25)22(11-16(24)20-7-9-26-2)17(21-12)13-4-3-5-14(19)10-13/h3-5,10,23H,6-9,11H2,1-2H3,(H,20,24).
What are the key properties of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 379.84 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 51368940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).