N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine

C28H37N5O — CID 59443317

IUPACN-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine
SMILESCCc1ncc(N2CCN(c3ccc(OC)cc3)CC2)nc1Nc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C28H37N5O/c1-7-24-27(30-25-18-21(28(3,4)5)9-8-20(25)2)31-26(19-29-24)33-16-14-32(15-17-33)22-10-12-23(34-6)13-11-22/h8-13,18-19H,7,14-17H2,1-6H3,(H,30,31)
InChIKeyOMIFLOIIBZURIY-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.72
Rot. Bonds6

About N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine

N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine (PubChem CID 59443317) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine
PubChem CID59443317
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine
SMILESCCc1ncc(N2CCN(c3ccc(OC)cc3)CC2)nc1Nc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C28H37N5O/c1-7-24-27(30-25-18-21(28(3,4)5)9-8-20(25)2)31-26(19-29-24)33-16-14-32(15-17-33)22-10-12-23(34-6)13-11-22/h8-13,18-19H,7,14-17H2,1-6H3,(H,30,31)
InChIKeyOMIFLOIIBZURIY-UHFFFAOYSA-N
XLogP5.72
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine (CID 59443317) is N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine is CCc1ncc(N2CCN(c3ccc(OC)cc3)CC2)nc1Nc1cc(C(C)(C)C)ccc1C.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine?
The InChIKey is OMIFLOIIBZURIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-7-24-27(30-25-18-21(28(3,4)5)9-8-20(25)2)31-26(19-29-24)33-16-14-32(15-17-33)22-10-12-23(34-6)13-11-22/h8-13,18-19H,7,14-17H2,1-6H3,(H,30,31).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine?
N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine has a molecular weight of 459.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-3-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine is sourced from PubChem (CID 59443317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).