2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide

C25H30N6O2 — CID 52815803

IUPAC2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3cccc(C(=O)N4CCCC4)c3C)c2C)n1
InChIInChI=1S/C25H30N6O2/c1-15-13-16(2)27-25(26-15)31-19(5)21(18(4)29-31)14-23(32)28-22-10-8-9-20(17(22)3)24(33)30-11-6-7-12-30/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,28,32)
InChIKeyHIXGTNFDBDRJTQ-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.62
Rot. Bonds5

About 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 52815803) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID52815803
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3cccc(C(=O)N4CCCC4)c3C)c2C)n1
InChIInChI=1S/C25H30N6O2/c1-15-13-16(2)27-25(26-15)31-19(5)21(18(4)29-31)14-23(32)28-22-10-8-9-20(17(22)3)24(33)30-11-6-7-12-30/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,28,32)
InChIKeyHIXGTNFDBDRJTQ-UHFFFAOYSA-N
XLogP3.62
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 52815803) is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide is Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3cccc(C(=O)N4CCCC4)c3C)c2C)n1.
What is the InChIKey of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is HIXGTNFDBDRJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-15-13-16(2)27-25(26-15)31-19(5)21(18(4)29-31)14-23(32)28-22-10-8-9-20(17(22)3)24(33)30-11-6-7-12-30/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,28,32).
What are the key properties of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 446.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 52815803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).