1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C19H19ClN4O4 — CID 108774534

About 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774534) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108774534
• Molecular Formula: C19H19ClN4O4
• Molecular Weight: 402.84 g/mol
• Exact Mass: 402.11
• IUPAC Name: 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1cc(C)c2c(c1)C(=O)CC1(CCN(c3ncnc(Cl)c3[N+](=O)[O-])CC1)O2
• InChI: InChI=1S/C19H19ClN4O4/c1-11-7-12(2)16-13(8-11)14(25)9-19(28-16)3-5-23(6-4-19)18-15(24(26)27)17(20)21-10-22-18/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: FDHNLXDVUAGZRG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 98.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.84
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774534) is 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)C(=O)CC1(CCN(c3ncnc(Cl)c3[N+](=O)[O-])CC1)O2.

What is the InChIKey of 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is FDHNLXDVUAGZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-11-7-12(2)16-13(8-11)14(25)9-19(28-16)3-5-23(6-4-19)18-15(24(26)27)17(20)21-10-22-18/h7-8,10H,3-6,9H2,1-2H3.

What are the key properties of 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 402.84 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).