5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione

C24H31ClN6O3 — CID 169137904

About 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione

5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione (PubChem CID 169137904) has the molecular formula C24H31ClN6O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione
• PubChem CID: 169137904
• Molecular Formula: C24H31ClN6O3
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.21
• IUPAC Name: 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione
• SMILES: N/C(=C\N(N)Cc1cn(C2CC2)c(=O)[nH]c1=O)CN1CCC2(CC1)OCCc1ccc(Cl)cc12
• InChI: InChI=1S/C24H31ClN6O3/c25-18-2-1-16-5-10-34-24(21(16)11-18)6-8-29(9-7-24)14-19(26)15-30(27)12-17-13-31(20-3-4-20)23(33)28-22(17)32/h1-2,11,13,15,20H,3-10,12,14,26-27H2,(H,28,32,33)/b19-15-
• InChIKey: WRQNQUINZBGBBM-CYVLTUHYSA-N
• XLogP: 1.56
• TPSA: 122.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione?

The IUPAC name of 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione (CID 169137904) is 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione?

The canonical SMILES for 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione is N/C(=C\N(N)Cc1cn(C2CC2)c(=O)[nH]c1=O)CN1CCC2(CC1)OCCc1ccc(Cl)cc12.

What is the InChIKey of 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione?

The InChIKey is WRQNQUINZBGBBM-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H31ClN6O3/c25-18-2-1-16-5-10-34-24(21(16)11-18)6-8-29(9-7-24)14-19(26)15-30(27)12-17-13-31(20-3-4-20)23(33)28-22(17)32/h1-2,11,13,15,20H,3-10,12,14,26-27H2,(H,28,32,33)/b19-15-.

What are the key properties of 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione?

5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione has a molecular weight of 487.00 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[amino-[(Z)-2-amino-3-(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)prop-1-enyl]amino]methyl]-1-cyclopropylpyrimidine-2,4-dione is sourced from PubChem (CID 169137904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).