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

C18H26N4O3 — CID 59242473

IUPACmethyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H26N4O3/c1-3-15(18(24)21-13-7-5-4-6-8-13)22-16-12-19-14(11-20-16)9-10-17(23)25-2/h9-13,15H,3-8H2,1-2H3,(H,20,22)(H,21,24)/b10-9+/t15-/m1/s1
InChIKeyUBQSHUPLJIHYHK-BOLDSZDNSA-N
MW346.43 g/mol
LogP2.30
Rot. Bonds7

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

methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242473) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242473
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Namemethyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H26N4O3/c1-3-15(18(24)21-13-7-5-4-6-8-13)22-16-12-19-14(11-20-16)9-10-17(23)25-2/h9-13,15H,3-8H2,1-2H3,(H,20,22)(H,21,24)/b10-9+/t15-/m1/s1
InChIKeyUBQSHUPLJIHYHK-BOLDSZDNSA-N
XLogP2.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91606424
(2R)-N-cyclohexyl-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-3-methylbutanamide
CID 136651794
methyl 3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90713256
(2R)-N-cyclopentyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propanamide
CID 90839485
methyl (E)-3-[5-[[(2R)-1-anilino-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242357
methyl 3-[5-[[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91236290
N-cyclopentyl-2-methylbutanamide;methane
CID 159941857
methyl (E)-3-[5-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242422
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate
CID 59242298

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242473) is methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is CC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)NC1CCCCC1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is UBQSHUPLJIHYHK-BOLDSZDNSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-3-15(18(24)21-13-7-5-4-6-8-13)22-16-12-19-14(11-20-16)9-10-17(23)25-2/h9-13,15H,3-8H2,1-2H3,(H,20,22)(H,21,24)/b10-9+/t15-/m1/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-1-(cyclohexylamino)-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 346.43 g/mol, XLogP of 2.30, 7 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-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).