ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H21F3N4O3 — CID 2972859

IUPACethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C20H21F3N4O3/c1-4-30-18(28)16-14(10-27-8-7-15(26-27)20(21,22)23)24-19(29)25-17(16)13-9-11(2)5-6-12(13)3/h5-9,17H,4,10H2,1-3H3,(H2,24,25,29)
InChIKeyYHWGBCTXZOQPJR-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.39
Rot. Bonds5

About ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2972859) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2972859
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Nameethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C20H21F3N4O3/c1-4-30-18(28)16-14(10-27-8-7-15(26-27)20(21,22)23)24-19(29)25-17(16)13-9-11(2)5-6-12(13)3/h5-9,17H,4,10H2,1-3H3,(H2,24,25,29)
InChIKeyYHWGBCTXZOQPJR-UHFFFAOYSA-N
XLogP3.39
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2972859) is ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)NC1c1cc(C)ccc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YHWGBCTXZOQPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-4-30-18(28)16-14(10-27-8-7-15(26-27)20(21,22)23)24-19(29)25-17(16)13-9-11(2)5-6-12(13)3/h5-9,17H,4,10H2,1-3H3,(H2,24,25,29).
What are the key properties of ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 422.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2972859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).