6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine

C20H29N7 — CID 176561478

About 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine

6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine (PubChem CID 176561478) has the molecular formula C20H29N7 and a molecular weight of 367.50 g/mol. Its IUPAC name is 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine.

Molecular Properties

• Compound Name: 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine
• PubChem CID: 176561478
• Molecular Formula: C20H29N7
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.25
• IUPAC Name: 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine
• SMILES: C=N/C=C\N=C1/C=CC(CNC2=C(N3CCNC(C)(C)C3)NCN=C2)=CC1
• InChI: InChI=1S/C20H29N7/c1-20(2)14-27(11-10-26-20)19-18(13-22-15-25-19)24-12-16-4-6-17(7-5-16)23-9-8-21-3/h4-6,8-9,13,24-26H,3,7,10-12,14-15H2,1-2H3/b9-8-,23-17+
• InChIKey: VZSPZCVJIHHVSX-YVLMRHMOSA-N
• XLogP: 1.56
• TPSA: 76.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine?

The IUPAC name of 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine (CID 176561478) is 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine.

What is the SMILES notation for 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine?

The canonical SMILES for 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine is C=N/C=C\N=C1/C=CC(CNC2=C(N3CCNC(C)(C)C3)NCN=C2)=CC1.

What is the InChIKey of 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine?

The InChIKey is VZSPZCVJIHHVSX-YVLMRHMOSA-N. The full InChI is InChI=1S/C20H29N7/c1-20(2)14-27(11-10-26-20)19-18(13-22-15-25-19)24-12-16-4-6-17(7-5-16)23-9-8-21-3/h4-6,8-9,13,24-26H,3,7,10-12,14-15H2,1-2H3/b9-8-,23-17+.

What are the key properties of 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine?

6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine has a molecular weight of 367.50 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-dimethylpiperazin-1-yl)-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyrimidin-5-amine is sourced from PubChem (CID 176561478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).