ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate

C26H26ClN5O7S — CID 5027402

IUPACethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C26H26ClN5O7S/c1-4-39-26(34)22-23(18-8-6-5-7-9-18)28-17(3)29-24(22)25(33)30-12-13-31(16(2)15-30)40(37,38)19-10-11-20(27)21(14-19)32(35)36/h5-11,14,16H,4,12-13,15H2,1-3H3
InChIKeyQNIULQONBOOVNI-UHFFFAOYSA-N
MW588.04 g/mol
LogP3.73
Rot. Bonds7

About ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 5027402) has the molecular formula C26H26ClN5O7S and a molecular weight of 588.04 g/mol. Its IUPAC name is ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID5027402
Molecular FormulaC26H26ClN5O7S
Molecular Weight588.04 g/mol
Exact Mass587.12
IUPAC Nameethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C26H26ClN5O7S/c1-4-39-26(34)22-23(18-8-6-5-7-9-18)28-17(3)29-24(22)25(33)30-12-13-31(16(2)15-30)40(37,38)19-10-11-20(27)21(14-19)32(35)36/h5-11,14,16H,4,12-13,15H2,1-3H3
InChIKeyQNIULQONBOOVNI-UHFFFAOYSA-N
XLogP3.73
TPSA152.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.04
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3962670
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-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 4317454
ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743415
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743420
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3988020
ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 4598757
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784
2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
2-methoxyethyl 4-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 3646910
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 ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (CID 5027402) is ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(C)C2)nc(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is QNIULQONBOOVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O7S/c1-4-39-26(34)22-23(18-8-6-5-7-9-18)28-17(3)29-24(22)25(33)30-12-13-31(16(2)15-30)40(37,38)19-10-11-20(27)21(14-19)32(35)36/h5-11,14,16H,4,12-13,15H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 588.04 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 5027402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).