ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate

C24H27N5O4 — CID 18572112

IUPACethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(-n2nc(C)cc2C)nc2c(c1=O)CCCC2
InChIInChI=1S/C24H27N5O4/c1-4-33-23(32)18-10-6-8-12-20(18)25-21(30)14-28-22(31)17-9-5-7-11-19(17)26-24(28)29-16(3)13-15(2)27-29/h6,8,10,12-13H,4-5,7,9,11,14H2,1-3H3,(H,25,30)
InChIKeyRGYRTERHQDIVFM-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate

ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate (PubChem CID 18572112) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate
PubChem CID18572112
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(-n2nc(C)cc2C)nc2c(c1=O)CCCC2
InChIInChI=1S/C24H27N5O4/c1-4-33-23(32)18-10-6-8-12-20(18)25-21(30)14-28-22(31)17-9-5-7-11-19(17)26-24(28)29-16(3)13-15(2)27-29/h6,8,10,12-13H,4-5,7,9,11,14H2,1-3H3,(H,25,30)
InChIKeyRGYRTERHQDIVFM-UHFFFAOYSA-N
XLogP2.74
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 41107069
N-(2,5-dimethylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetamide
CID 18572093
2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 18572095
N-(2,4-dimethylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetamide
CID 41107024
2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]-N-propylacetamide
CID 18572122
2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]-N-methylacetamide
CID 41107128
N-(5-chloro-2-methoxyphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetamide
CID 41107154
methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 7748375
2-[2-(3,5-dimethylpyrazol-1-yl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 7254152
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22586479
ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748156
ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
CID 27656474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate (CID 18572112) is ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1c(-n2nc(C)cc2C)nc2c(c1=O)CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate?
The InChIKey is RGYRTERHQDIVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-4-33-23(32)18-10-6-8-12-20(18)25-21(30)14-28-22(31)17-9-5-7-11-19(17)26-24(28)29-16(3)13-15(2)27-29/h6,8,10,12-13H,4-5,7,9,11,14H2,1-3H3,(H,25,30).
What are the key properties of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate has a molecular weight of 449.51 g/mol, XLogP of 2.74, 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-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18572112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).