[3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate

C20H30N4O4 — CID 118266852

IUPAC[3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate
SMILESC#CCN(Cc1nc(C)c(COC(=O)N(C)CC)nc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O4/c1-9-11-24(19(26)28-20(5,6)7)12-16-14(3)22-17(15(4)21-16)13-27-18(25)23(8)10-2/h1H,10-13H2,2-8H3
InChIKeyVHBAVQNTACALSM-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.05
Rot. Bonds6

About [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate

[3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate (PubChem CID 118266852) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate
PubChem CID118266852
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name[3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate
SMILESC#CCN(Cc1nc(C)c(COC(=O)N(C)CC)nc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O4/c1-9-11-24(19(26)28-20(5,6)7)12-16-14(3)22-17(15(4)21-16)13-27-18(25)23(8)10-2/h1H,10-13H2,2-8H3
InChIKeyVHBAVQNTACALSM-UHFFFAOYSA-N
XLogP3.05
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate?
The IUPAC name of [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate (CID 118266852) is [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate.
What is the SMILES notation for [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate?
The canonical SMILES for [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate is C#CCN(Cc1nc(C)c(COC(=O)N(C)CC)nc1C)C(=O)OC(C)(C)C.
What is the InChIKey of [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate?
The InChIKey is VHBAVQNTACALSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-9-11-24(19(26)28-20(5,6)7)12-16-14(3)22-17(15(4)21-16)13-27-18(25)23(8)10-2/h1H,10-13H2,2-8H3.
What are the key properties of [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate?
[3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate has a molecular weight of 390.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]methyl]pyrazin-2-yl]methyl N-ethyl-N-methylcarbamate is sourced from PubChem (CID 118266852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).