methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23ClN2O5S — CID 46257645

IUPACmethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)C)cc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-13(2)14-6-10-17(11-7-14)31(28,29)12-18-19(21(26)30-3)20(25-22(27)24-18)15-4-8-16(23)9-5-15/h4-11,13,20H,12H2,1-3H3,(H2,24,25,27)
InChIKeyMHNUNMMVHRLQHZ-UHFFFAOYSA-N
MW462.96 g/mol
LogP3.72
Rot. Bonds6

About methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46257645) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46257645
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Namemethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)C)cc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-13(2)14-6-10-17(11-7-14)31(28,29)12-18-19(21(26)30-3)20(25-22(27)24-18)15-4-8-16(23)9-5-15/h4-11,13,20H,12H2,1-3H3,(H2,24,25,27)
InChIKeyMHNUNMMVHRLQHZ-UHFFFAOYSA-N
XLogP3.72
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46257645) is methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)C)cc2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MHNUNMMVHRLQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-13(2)14-6-10-17(11-7-14)31(28,29)12-18-19(21(26)30-3)20(25-22(27)24-18)15-4-8-16(23)9-5-15/h4-11,13,20H,12H2,1-3H3,(H2,24,25,27).
What are the key properties of methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.96 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46257645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).