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

C21H26ClN9O2 — CID 10116199

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

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide (PubChem CID 10116199) has the molecular formula C21H26ClN9O2 and a molecular weight of 471.95 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.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide
• PubChem CID: 10116199
• Molecular Formula: C21H26ClN9O2
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.19
• IUPAC Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide
• SMILES: O=C(Cn1ccnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C21H26ClN9O2/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)
• InChIKey: VOUDRASPMOCLTA-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 131.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	0.99
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?

The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide (CID 10116199) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide.

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?

The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide is 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?

The InChIKey is VOUDRASPMOCLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN9O2/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).

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?

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide has a molecular weight of 471.95 g/mol, XLogP of 0.99, 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 is sourced from PubChem (CID 10116199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).