methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate

C22H25N5O4 — CID 27656473

IUPACmethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCc1c(C)nc(-n2nc(C)cc2C)n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C22H25N5O4/c1-6-18-15(4)23-22(27-14(3)11-13(2)25-27)26(20(18)29)12-19(28)24-17-9-7-16(8-10-17)21(30)31-5/h7-11H,6,12H2,1-5H3,(H,24,28)
InChIKeyYFRKBMVSPMKTJN-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 27656473) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID27656473
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Namemethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCc1c(C)nc(-n2nc(C)cc2C)n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C22H25N5O4/c1-6-18-15(4)23-22(27-14(3)11-13(2)25-27)26(20(18)29)12-19(28)24-17-9-7-16(8-10-17)21(30)31-5/h7-11H,6,12H2,1-5H3,(H,24,28)
InChIKeyYFRKBMVSPMKTJN-UHFFFAOYSA-N
XLogP2.34
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate (CID 27656473) is methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate is CCc1c(C)nc(-n2nc(C)cc2C)n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O.
What is the InChIKey of methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is YFRKBMVSPMKTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-6-18-15(4)23-22(27-14(3)11-13(2)25-27)26(20(18)29)12-19(28)24-17-9-7-16(8-10-17)21(30)31-5/h7-11H,6,12H2,1-5H3,(H,24,28).
What are the key properties of methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 423.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27656473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).