ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate

C32H34N4O5S — CID 4317454

IUPACethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2ccccc2)nc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C32H34N4O5S/c1-4-11-27-28(32(38)41-5-2)29(34-30(33-27)24-13-7-6-8-14-24)31(37)35-18-19-36(22(3)21-35)42(39,40)26-17-16-23-12-9-10-15-25(23)20-26/h6-10,12-17,20,22H,4-5,11,18-19,21H2,1-3H3
InChIKeyVBYGQEKIJBKTDX-UHFFFAOYSA-N
MW586.71 g/mol
LogP4.96
Rot. Bonds8

About ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate

ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate (PubChem CID 4317454) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
PubChem CID4317454
Molecular FormulaC32H34N4O5S
Molecular Weight586.71 g/mol
Exact Mass586.22
IUPAC Nameethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2ccccc2)nc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C32H34N4O5S/c1-4-11-27-28(32(38)41-5-2)29(34-30(33-27)24-13-7-6-8-14-24)31(37)35-18-19-36(22(3)21-35)42(39,40)26-17-16-23-12-9-10-15-25(23)20-26/h6-10,12-17,20,22H,4-5,11,18-19,21H2,1-3H3
InChIKeyVBYGQEKIJBKTDX-UHFFFAOYSA-N
XLogP4.96
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
ethyl 2,4-dimethyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrimidine-5-carboxylate
CID 42743424
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 4598757
ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3962670
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 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate
CID 42742193
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate (CID 4317454) is ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate is CCCc1nc(-c2ccccc2)nc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)C(C)C2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate?
The InChIKey is VBYGQEKIJBKTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-4-11-27-28(32(38)41-5-2)29(34-30(33-27)24-13-7-6-8-14-24)31(37)35-18-19-36(22(3)21-35)42(39,40)26-17-16-23-12-9-10-15-25(23)20-26/h6-10,12-17,20,22H,4-5,11,18-19,21H2,1-3H3.
What are the key properties of ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate?
ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate has a molecular weight of 586.71 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 4317454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).