ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate

C24H29F3N4O5S — CID 4598757

IUPACethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C24H29F3N4O5S/c1-5-8-19-20(23(33)36-6-2)21(29-16(4)28-19)22(32)30-11-12-31(15(3)14-30)37(34,35)18-10-7-9-17(13-18)24(25,26)27/h7,9-10,13,15H,5-6,8,11-12,14H2,1-4H3
InChIKeyWXTZHIUBLULJMD-UHFFFAOYSA-N
MW542.58 g/mol
LogP3.47
Rot. Bonds7

About ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate

ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate (PubChem CID 4598757) has the molecular formula C24H29F3N4O5S and a molecular weight of 542.58 g/mol. Its IUPAC name is ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
PubChem CID4598757
Molecular FormulaC24H29F3N4O5S
Molecular Weight542.58 g/mol
Exact Mass542.18
IUPAC Nameethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C24H29F3N4O5S/c1-5-8-19-20(23(33)36-6-2)21(29-16(4)28-19)22(32)30-11-12-31(15(3)14-30)37(34,35)18-10-7-9-17(13-18)24(25,26)27/h7,9-10,13,15H,5-6,8,11-12,14H2,1-4H3
InChIKeyWXTZHIUBLULJMD-UHFFFAOYSA-N
XLogP3.47
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2,4-dimethyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrimidine-5-carboxylate
CID 42743424
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3451049
2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3899558
2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
(2-methyl-3-pyridinyl)-[(3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161359
ethyl 4-ethyl-2-methyl-6-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 42742594
3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 107070709
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate (CID 4598757) is ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate is CCCc1nc(C)nc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C(C)C2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate?
The InChIKey is WXTZHIUBLULJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O5S/c1-5-8-19-20(23(33)36-6-2)21(29-16(4)28-19)22(32)30-11-12-31(15(3)14-30)37(34,35)18-10-7-9-17(13-18)24(25,26)27/h7,9-10,13,15H,5-6,8,11-12,14H2,1-4H3.
What are the key properties of ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate?
ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate has a molecular weight of 542.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 4598757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).