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

C22H22N4O4S — CID 2997714

IUPAC2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H22N4O4S/c1-14-18(21(27)30-11-10-29-2)20(24-22(28)23-14)16-13-26(15-7-4-3-5-8-15)25-19(16)17-9-6-12-31-17/h3-9,12-13,20H,10-11H2,1-2H3,(H2,23,24,28)
InChIKeySYZHPYYICPMYLD-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.42
Rot. Bonds7

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

2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2997714) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2997714
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H22N4O4S/c1-14-18(21(27)30-11-10-29-2)20(24-22(28)23-14)16-13-26(15-7-4-3-5-8-15)25-19(16)17-9-6-12-31-17/h3-9,12-13,20H,10-11H2,1-2H3,(H2,23,24,28)
InChIKeySYZHPYYICPMYLD-UHFFFAOYSA-N
XLogP3.42
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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
ethyl 6-methyl-2-oxo-4-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2911344
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
ethyl 4-(1,3-diphenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2857216

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2997714) is 2-methoxyethyl 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 2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SYZHPYYICPMYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14-18(21(27)30-11-10-29-2)20(24-22(28)23-14)16-13-26(15-7-4-3-5-8-15)25-19(16)17-9-6-12-31-17/h3-9,12-13,20H,10-11H2,1-2H3,(H2,23,24,28).
What are the key properties of 2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl 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 438.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 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 2997714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).