methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

C17H24N4O3 — CID 59242249

IUPACmethyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@H](C)C(=O)NC2CCCCC2)cn1
InChIInChI=1S/C17H24N4O3/c1-12(17(23)21-13-6-4-3-5-7-13)20-15-11-18-14(10-19-15)8-9-16(22)24-2/h8-13H,3-7H2,1-2H3,(H,19,20)(H,21,23)/b9-8+/t12-/m1/s1
InChIKeyHJENKKRTOLHBEY-IDVQTMNDSA-N
MW332.40 g/mol
LogP1.91
Rot. Bonds6

About methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242249) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242249
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Namemethyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@H](C)C(=O)NC2CCCCC2)cn1
InChIInChI=1S/C17H24N4O3/c1-12(17(23)21-13-6-4-3-5-7-13)20-15-11-18-14(10-19-15)8-9-16(22)24-2/h8-13H,3-7H2,1-2H3,(H,19,20)(H,21,23)/b9-8+/t12-/m1/s1
InChIKeyHJENKKRTOLHBEY-IDVQTMNDSA-N
XLogP1.91
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242249) is methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(N[C@H](C)C(=O)NC2CCCCC2)cn1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is HJENKKRTOLHBEY-IDVQTMNDSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-12(17(23)21-13-6-4-3-5-7-13)20-15-11-18-14(10-19-15)8-9-16(22)24-2/h8-13H,3-7H2,1-2H3,(H,19,20)(H,21,23)/b9-8+/t12-/m1/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).