methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate

C28H35N5O3 — CID 59443361

IUPACmethyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCN(c3ccc(OC)cc3)CC2)nc1Nc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C28H35N5O3/c1-19-7-8-20(28(2,3)4)17-23(19)30-26-25(27(34)36-6)29-18-24(31-26)33-15-13-32(14-16-33)21-9-11-22(35-5)12-10-21/h7-12,17-18H,13-16H2,1-6H3,(H,30,31)
InChIKeyBPLBPKHDHRBUQB-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.95
Rot. Bonds6

About methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate

methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59443361) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59443361
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Namemethyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCN(c3ccc(OC)cc3)CC2)nc1Nc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C28H35N5O3/c1-19-7-8-20(28(2,3)4)17-23(19)30-26-25(27(34)36-6)29-18-24(31-26)33-15-13-32(14-16-33)21-9-11-22(35-5)12-10-21/h7-12,17-18H,13-16H2,1-6H3,(H,30,31)
InChIKeyBPLBPKHDHRBUQB-UHFFFAOYSA-N
XLogP4.95
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate (CID 59443361) is methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1ncc(N2CCN(c3ccc(OC)cc3)CC2)nc1Nc1cc(C(C)(C)C)ccc1C.
What is the InChIKey of methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is BPLBPKHDHRBUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-19-7-8-20(28(2,3)4)17-23(19)30-26-25(27(34)36-6)29-18-24(31-26)33-15-13-32(14-16-33)21-9-11-22(35-5)12-10-21/h7-12,17-18H,13-16H2,1-6H3,(H,30,31).
What are the key properties of methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59443361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).