2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide

C21H28N4O4S — CID 92637124

IUPAC2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2c2ncc(C(N)=O)c(C)n2)cc1C(C)C
InChIInChI=1S/C21H28N4O4S/c1-12(2)15-10-19(13(3)9-18(15)29-5)30(27,28)25-8-6-7-17(25)21-23-11-16(20(22)26)14(4)24-21/h9-12,17H,6-8H2,1-5H3,(H2,22,26)/t17-/m1/s1
InChIKeyMBHFBWYLYPPZMU-QGZVFWFLSA-N
MW432.55 g/mol
LogP2.85
Rot. Bonds6

About 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide

2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 92637124) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID92637124
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2c2ncc(C(N)=O)c(C)n2)cc1C(C)C
InChIInChI=1S/C21H28N4O4S/c1-12(2)15-10-19(13(3)9-18(15)29-5)30(27,28)25-8-6-7-17(25)21-23-11-16(20(22)26)14(4)24-21/h9-12,17H,6-8H2,1-5H3,(H2,22,26)/t17-/m1/s1
InChIKeyMBHFBWYLYPPZMU-QGZVFWFLSA-N
XLogP2.85
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide (CID 92637124) is 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide is COc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2c2ncc(C(N)=O)c(C)n2)cc1C(C)C.
What is the InChIKey of 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is MBHFBWYLYPPZMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-12(2)15-10-19(13(3)9-18(15)29-5)30(27,28)25-8-6-7-17(25)21-23-11-16(20(22)26)14(4)24-21/h9-12,17H,6-8H2,1-5H3,(H2,22,26)/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 92637124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).