1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide

C22H23ClN4O3 — CID 134290208

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C22H23ClN4O3/c1-15-18(23)9-6-10-19(15)25-22-26-21(29)17(20(28)24-11-12-30-2)14-27(22)13-16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyFIMPJYFCTREUCF-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.37
Rot. Bonds8

About 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide

1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide (PubChem CID 134290208) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide
PubChem CID134290208
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C22H23ClN4O3/c1-15-18(23)9-6-10-19(15)25-22-26-21(29)17(20(28)24-11-12-30-2)14-27(22)13-16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyFIMPJYFCTREUCF-UHFFFAOYSA-N
XLogP3.37
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.37
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 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide (CID 134290208) is 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide is COCCNC(=O)c1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is FIMPJYFCTREUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-15-18(23)9-6-10-19(15)25-22-26-21(29)17(20(28)24-11-12-30-2)14-27(22)13-16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide?
1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 134290208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).