2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide

C21H20ClFN4O2 — CID 91904090

IUPAC2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCc1cc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H20ClFN4O2/c1-14-10-20(29)27(13-19(28)25-16-8-9-18(23)17(22)11-16)21(24-14)26(2)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,25,28)
InChIKeyUSSHELIFVLYRRZ-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.62
Rot. Bonds6

About 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide

2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 91904090) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID91904090
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCc1cc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H20ClFN4O2/c1-14-10-20(29)27(13-19(28)25-16-8-9-18(23)17(22)11-16)21(24-14)26(2)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,25,28)
InChIKeyUSSHELIFVLYRRZ-UHFFFAOYSA-N
XLogP3.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 91904090) is 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide is Cc1cc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(N(C)Cc2ccccc2)n1.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is USSHELIFVLYRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-14-10-20(29)27(13-19(28)25-16-8-9-18(23)17(22)11-16)21(24-14)26(2)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,25,28).
What are the key properties of 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 414.87 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 91904090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).