2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

C27H28Cl2N4O6S — CID 3646910

IUPAC2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCOCCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C(C)C1
InChIInChI=1S/C27H28Cl2N4O6S/c1-17-16-32(11-12-33(17)40(36,37)22-15-20(28)9-10-21(22)29)26(34)24-23(27(35)39-14-13-38-3)18(2)30-25(31-24)19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyPCCPDCOAFWMMSZ-UHFFFAOYSA-N
MW607.52 g/mol
LogP4.10
Rot. Bonds8

About 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 3646910) has the molecular formula C27H28Cl2N4O6S and a molecular weight of 607.52 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
PubChem CID3646910
Molecular FormulaC27H28Cl2N4O6S
Molecular Weight607.52 g/mol
Exact Mass606.11
IUPAC Name2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCOCCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C(C)C1
InChIInChI=1S/C27H28Cl2N4O6S/c1-17-16-32(11-12-33(17)40(36,37)22-15-20(28)9-10-21(22)29)26(34)24-23(27(35)39-14-13-38-3)18(2)30-25(31-24)19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyPCCPDCOAFWMMSZ-UHFFFAOYSA-N
XLogP4.10
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 4317454
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 2,4-dimethyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrimidine-5-carboxylate
CID 42743424
ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4676226
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 3956482
ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 5027402
prop-2-enyl 4-[4-(3-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4040554
prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 42742233
ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3962670
2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3899558

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (CID 3646910) is 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is COCCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C(C)C1.
What is the InChIKey of 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is PCCPDCOAFWMMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O6S/c1-17-16-32(11-12-33(17)40(36,37)22-15-20(28)9-10-21(22)29)26(34)24-23(27(35)39-14-13-38-3)18(2)30-25(31-24)19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3.
What are the key properties of 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 607.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 3646910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).