ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20N4O3S — CID 2911344

IUPACethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H20N4O3S/c1-3-28-20(26)17-13(2)22-21(27)23-19(17)15-12-25(14-8-5-4-6-9-14)24-18(15)16-10-7-11-29-16/h4-12,19H,3H2,1-2H3,(H2,22,23,27)
InChIKeyCVDYFIAXWFUOFN-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.79
Rot. Bonds5

About ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2911344) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2911344
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Nameethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H20N4O3S/c1-3-28-20(26)17-13(2)22-21(27)23-19(17)15-12-25(14-8-5-4-6-9-14)24-18(15)16-10-7-11-29-16/h4-12,19H,3H2,1-2H3,(H2,22,23,27)
InChIKeyCVDYFIAXWFUOFN-UHFFFAOYSA-N
XLogP3.79
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-(diethylamino)ethyl 4-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-amido]benzoate hydrochloride
CID 16196245
propan-2-yl 2-hydroxy-4-methyl-6-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]-1,6-dihydropyrimidine-5-carboxylate
CID 2911123
2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2997714
allyl 6-methyl-2-oxo-4-(1-phenyl-3-thien-2-yl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3243136
[2-(Cyclopropylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2365802
Ethyl 4-(1,3-diphenyl-1H-pyrazol-4-YL)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2856808
Diisopropyl 2,6-dimethyl-4-(1-phenyl-3-(2-thienyl)-1H-pyrazol-4-YL)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523961
2-methoxyethyl 4-(1,3-diphenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3391411
methyl 2-hydroxy-4-methyl-6-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]-1,6-dihydropyrimidine-5-carboxylate
CID 2999225
5-acetyl-4-hydroxy-6-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3241122
[2-Oxo-2-(1-phenylethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 5216649
methyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2911791

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2911344) is ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CVDYFIAXWFUOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-28-20(26)17-13(2)22-21(27)23-19(17)15-12-25(14-8-5-4-6-9-14)24-18(15)16-10-7-11-29-16/h4-12,19H,3H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2911344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).