ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate

C23H25N5O4 — CID 41107067

IUPACethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(-n2nc(C)cc2C)nc2c(c1=O)CCC2
InChIInChI=1S/C23H25N5O4/c1-4-32-22(31)17-8-5-6-10-19(17)24-20(29)13-27-21(30)16-9-7-11-18(16)25-23(27)28-15(3)12-14(2)26-28/h5-6,8,10,12H,4,7,9,11,13H2,1-3H3,(H,24,29)
InChIKeyUATJPTRDGGJJQE-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.35
Rot. Bonds6

About ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate

ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 41107067) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID41107067
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Nameethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(-n2nc(C)cc2C)nc2c(c1=O)CCC2
InChIInChI=1S/C23H25N5O4/c1-4-32-22(31)17-8-5-6-10-19(17)24-20(29)13-27-21(30)16-9-7-11-18(16)25-23(27)28-15(3)12-14(2)26-28/h5-6,8,10,12H,4,7,9,11,13H2,1-3H3,(H,24,29)
InChIKeyUATJPTRDGGJJQE-UHFFFAOYSA-N
XLogP2.35
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 41107067) is ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1c(-n2nc(C)cc2C)nc2c(c1=O)CCC2.
What is the InChIKey of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is UATJPTRDGGJJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-4-32-22(31)17-8-5-6-10-19(17)24-20(29)13-27-21(30)16-9-7-11-18(16)25-23(27)28-15(3)12-14(2)26-28/h5-6,8,10,12H,4,7,9,11,13H2,1-3H3,(H,24,29).
What are the key properties of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 435.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41107067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).