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

C27H30N4O6S — CID 3962670

IUPACethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C27H30N4O6S/c1-5-37-27(33)23-24(20-9-7-6-8-10-20)28-19(3)29-25(23)26(32)30-15-16-31(18(2)17-30)38(34,35)22-13-11-21(36-4)12-14-22/h6-14,18H,5,15-17H2,1-4H3
InChIKeyYENHDYNKRCFWQT-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.17
Rot. Bonds7

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

ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 3962670) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID3962670
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC Nameethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C(C)C2)nc(C)nc1-c1ccccc1
InChIInChI=1S/C27H30N4O6S/c1-5-37-27(33)23-24(20-9-7-6-8-10-20)28-19(3)29-25(23)26(32)30-15-16-31(18(2)17-30)38(34,35)22-13-11-21(36-4)12-14-22/h6-14,18H,5,15-17H2,1-4H3
InChIKeyYENHDYNKRCFWQT-UHFFFAOYSA-N
XLogP3.17
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 5027402
ethyl 2,4-dimethyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrimidine-5-carboxylate
CID 42743424
2-methylpropyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3899558
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-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 3988020
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743420
ethyl 2-methyl-4-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 4598757
2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate (CID 3962670) is ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C(C)C2)nc(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is YENHDYNKRCFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-5-37-27(33)23-24(20-9-7-6-8-10-20)28-19(3)29-25(23)26(32)30-15-16-31(18(2)17-30)38(34,35)22-13-11-21(36-4)12-14-22/h6-14,18H,5,15-17H2,1-4H3.
What are the key properties of ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 3962670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).