ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate

C20H28N6O4 — CID 71456165

About ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate

ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate (PubChem CID 71456165) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate.

Molecular Properties

• Compound Name: ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate
• PubChem CID: 71456165
• Molecular Formula: C20H28N6O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.22
• IUPAC Name: ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate
• SMILES: CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)C(C)N2.O
• InChI: InChI=1S/C20H26N6O3.H2O/c1-5-29-20(27)25-17-10-15-18(19(21)24-17)23-16(12(2)22-15)11-26(3)13-6-8-14(28-4)9-7-13;/h6-10,12,22H,5,11H2,1-4H3,(H3,21,24,25,27);1H2
• InChIKey: POWVURWPPZFWPW-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 145.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate?

The IUPAC name of ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate (CID 71456165) is ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate.

What is the SMILES notation for ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate?

The canonical SMILES for ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate is CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)C(C)N2.O.

What is the InChIKey of ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate?

The InChIKey is POWVURWPPZFWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3.H2O/c1-5-29-20(27)25-17-10-15-18(19(21)24-17)23-16(12(2)22-15)11-26(3)13-6-8-14(28-4)9-7-13;/h6-10,12,22H,5,11H2,1-4H3,(H3,21,24,25,27);1H2.

What are the key properties of ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate?

ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate has a molecular weight of 416.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-amino-3-[(4-methoxy-N-methylanilino)methyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate;hydrate is sourced from PubChem (CID 71456165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).