methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate

C23H30N4O5S — CID 130304972

IUPACmethyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ncc(C(C)=O)c(C)n3)[C@H](C(C)C)C2)cc1S(C)(=O)=O
InChIInChI=1S/C23H30N4O5S/c1-14(2)20-13-26(9-10-27(20)23-24-12-19(16(4)28)15(3)25-23)17-7-8-18(22(29)32-5)21(11-17)33(6,30)31/h7-8,11-12,14,20H,9-10,13H2,1-6H3/t20-/m0/s1
InChIKeyNBGINJHYVFSHPK-FQEVSTJZSA-N
MW474.58 g/mol
LogP2.53
Rot. Bonds6

About methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate

methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate (PubChem CID 130304972) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate
PubChem CID130304972
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Namemethyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ncc(C(C)=O)c(C)n3)[C@H](C(C)C)C2)cc1S(C)(=O)=O
InChIInChI=1S/C23H30N4O5S/c1-14(2)20-13-26(9-10-27(20)23-24-12-19(16(4)28)15(3)25-23)17-7-8-18(22(29)32-5)21(11-17)33(6,30)31/h7-8,11-12,14,20H,9-10,13H2,1-6H3/t20-/m0/s1
InChIKeyNBGINJHYVFSHPK-FQEVSTJZSA-N
XLogP2.53
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate with MolForge

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Related Compounds

1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 130304960
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-prop-1-en-2-ylpyrimidine
CID 130304962
lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide
CID 157130503
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118872013
5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide
CID 130308282
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 139556893
[4-[(3R)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 91827457
[4-[4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 118872104
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
CID 139556885
[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
CID 118883572

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate?
The IUPAC name of methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate (CID 130304972) is methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate is COC(=O)c1ccc(N2CCN(c3ncc(C(C)=O)c(C)n3)[C@H](C(C)C)C2)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate?
The InChIKey is NBGINJHYVFSHPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-14(2)20-13-26(9-10-27(20)23-24-12-19(16(4)28)15(3)25-23)17-7-8-18(22(29)32-5)21(11-17)33(6,30)31/h7-8,11-12,14,20H,9-10,13H2,1-6H3/t20-/m0/s1.
What are the key properties of methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate?
methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate has a molecular weight of 474.58 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate is sourced from PubChem (CID 130304972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).