N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride

C21H28Cl3N9O2 — CID 162333986

About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride (PubChem CID 162333986) has the molecular formula C21H28Cl3N9O2 and a molecular weight of 544.88 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride
• PubChem CID: 162333986
• Molecular Formula: C21H28Cl3N9O2
• Molecular Weight: 544.88 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride
• SMILES: Cl.Cl.O=C(Cn1ccnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C21H26ClN9O2.2ClH/c22-17-4-5-18(31-14-27-28-29-31)16(10-17)12-26-19(32)13-30-9-8-25-20(21(30)33)24-7-1-6-23-11-15-2-3-15;;/h4-5,8-10,14-15,23H,1-3,6-7,11-13H2,(H,24,25)(H,26,32);2*1H
• InChIKey: VNJAKLKAQCBLMK-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 131.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.88
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride?

The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride (CID 162333986) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride.

What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride?

The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride is Cl.Cl.O=C(Cn1ccnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride?

The InChIKey is VNJAKLKAQCBLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN9O2.2ClH/c22-17-4-5-18(31-14-27-28-29-31)16(10-17)12-26-19(32)13-30-9-8-25-20(21(30)33)24-7-1-6-23-11-15-2-3-15;;/h4-5,8-10,14-15,23H,1-3,6-7,11-13H2,(H,24,25)(H,26,32);2*1H.

What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride?

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride has a molecular weight of 544.88 g/mol, XLogP of 1.83, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 162333986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).