bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate

C18H22N4O4 — CID 19787228

IUPACbis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate
SMILESCc1nccnc1C(C)(C)OC(=O)C(=O)OC(C)(C)c1nccnc1C
InChIInChI=1S/C18H22N4O4/c1-11-13(21-9-7-19-11)17(3,4)25-15(23)16(24)26-18(5,6)14-12(2)20-8-10-22-14/h7-10H,1-6H3
InChIKeyCBYLWOUKJMIYII-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.14
Rot. Bonds4

About bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate

bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate (PubChem CID 19787228) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate.

Molecular Properties

Compound Namebis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate
PubChem CID19787228
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namebis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate
SMILESCc1nccnc1C(C)(C)OC(=O)C(=O)OC(C)(C)c1nccnc1C
InChIInChI=1S/C18H22N4O4/c1-11-13(21-9-7-19-11)17(3,4)25-15(23)16(24)26-18(5,6)14-12(2)20-8-10-22-14/h7-10H,1-6H3
InChIKeyCBYLWOUKJMIYII-UHFFFAOYSA-N
XLogP2.14
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate
CID 114080477
methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate
CID 114080383
2-(3-methylpyrazin-2-yl)-2-piperidin-1-ylpropanoic acid
CID 114080464
methane;2-methyl-3-(trifluoromethyl)pyrazine
CID 160533688
2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanamide
CID 83064563
bis(3-methylpyrazin-2-yl)methanone
CID 69473088
2,2-dimethyl-3-[(3-methylpyrazin-2-yl)amino]propanoic acid
CID 83064344
methyl 4-tert-butyl-2-methylpyridine-3-carboxylate
CID 118506573
4-(3-methoxypyrazin-2-yl)-4-methylpentan-2-one
CID 104516378
methyl 2-tert-butyl-4-methylpyridine-3-carboxylate
CID 118501840
3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid
CID 83064845
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808

Frequently Asked Questions

What is the IUPAC name of bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate?
The IUPAC name of bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate (CID 19787228) is bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate.
What is the SMILES notation for bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate?
The canonical SMILES for bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate is Cc1nccnc1C(C)(C)OC(=O)C(=O)OC(C)(C)c1nccnc1C.
What is the InChIKey of bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate?
The InChIKey is CBYLWOUKJMIYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11-13(21-9-7-19-11)17(3,4)25-15(23)16(24)26-18(5,6)14-12(2)20-8-10-22-14/h7-10H,1-6H3.
What are the key properties of bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate?
bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate has a molecular weight of 358.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3-methylpyrazin-2-yl)propan-2-yl] oxalate is sourced from PubChem (CID 19787228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).