methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25N3O5S — CID 110846188

IUPACmethyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H25N3O5S/c1-31-22(27)19-20(16-10-4-2-5-11-16)24-23(28)25-21(19)17-12-6-7-13-18(17)32(29,30)26-14-8-3-9-15-26/h2,4-7,10-13,21H,3,8-9,14-15H2,1H3,(H2,24,25,28)
InChIKeyURVZMNPWBBNJAI-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846188) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846188
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namemethyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H25N3O5S/c1-31-22(27)19-20(16-10-4-2-5-11-16)24-23(28)25-21(19)17-12-6-7-13-18(17)32(29,30)26-14-8-3-9-15-26/h2,4-7,10-13,21H,3,8-9,14-15H2,1H3,(H2,24,25,28)
InChIKeyURVZMNPWBBNJAI-UHFFFAOYSA-N
XLogP2.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846188) is methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is URVZMNPWBBNJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-31-22(27)19-20(16-10-4-2-5-11-16)24-23(28)25-21(19)17-12-6-7-13-18(17)32(29,30)26-14-8-3-9-15-26/h2,4-7,10-13,21H,3,8-9,14-15H2,1H3,(H2,24,25,28).
What are the key properties of methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-6-phenyl-4-(2-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).