2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate

C24H32N4O6S — CID 3899558

IUPAC2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCC(C)C)CC2C)cc1
InChIInChI=1S/C24H32N4O6S/c1-15(2)14-34-24(30)21-17(4)25-18(5)26-22(21)23(29)27-11-12-28(16(3)13-27)35(31,32)20-9-7-19(33-6)8-10-20/h7-10,15-16H,11-14H2,1-6H3
InChIKeyGJDDZVBSLCKTAZ-UHFFFAOYSA-N
MW504.61 g/mol
LogP2.45
Rot. Bonds7

About 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate

2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate (PubChem CID 3899558) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
PubChem CID3899558
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Name2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCC(C)C)CC2C)cc1
InChIInChI=1S/C24H32N4O6S/c1-15(2)14-34-24(30)21-17(4)25-18(5)26-22(21)23(29)27-11-12-28(16(3)13-27)35(31,32)20-9-7-19(33-6)8-10-20/h7-10,15-16H,11-14H2,1-6H3
InChIKeyGJDDZVBSLCKTAZ-UHFFFAOYSA-N
XLogP2.45
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2,4-dimethyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrimidine-5-carboxylate
CID 42743424
2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3962670
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755
ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 4598757
ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 5027402
2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 3646910
ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 4317454
benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 4686544
1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
CID 143561775
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate (CID 3899558) is 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCC(C)C)CC2C)cc1.
What is the InChIKey of 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is GJDDZVBSLCKTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-15(2)14-34-24(30)21-17(4)25-18(5)26-22(21)23(29)27-11-12-28(16(3)13-27)35(31,32)20-9-7-19(33-6)8-10-20/h7-10,15-16H,11-14H2,1-6H3.
What are the key properties of 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 3899558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).