4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane

C₁₉H₂₉ClN₄S — CID 144961800

About 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane

4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane (PubChem CID 144961800) has the molecular formula C₁₉H₂₉ClN₄S and a molecular weight of 380.99 g/mol. Its IUPAC name is 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane.

Molecular Properties

• Compound Name: 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane
• PubChem CID: 144961800
• Molecular Formula: C₁₉H₂₉ClN₄S
• Molecular Weight: 380.99 g/mol
• Exact Mass: 380.18
• IUPAC Name: 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane
• SMILES: C=C(C)/C=C\C(=C/C)Sc1cnc(N2CCN(C)CC2)nc1Cl.CC
• InChI: InChI=1S/C17H23ClN4S.C2H6/c1-5-14(7-6-13(2)3)23-15-12-19-17(20-16(15)18)22-10-8-21(4)9-11-22;1-2/h5-7,12H,2,8-11H2,1,3-4H3;1-2H3/b7-6-,14-5-
• InChIKey: VGURAURDGYTXCH-SPIMYXQLSA-N
• XLogP: 5.04
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.99
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane?

The IUPAC name of 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane (CID 144961800) is 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane.

What is the SMILES notation for 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane?

The canonical SMILES for 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane is C=C(C)/C=C\C(=C/C)Sc1cnc(N2CCN(C)CC2)nc1Cl.CC.

What is the InChIKey of 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane?

The InChIKey is VGURAURDGYTXCH-SPIMYXQLSA-N. The full InChI is InChI=1S/C17H23ClN4S.C2H6/c1-5-14(7-6-13(2)3)23-15-12-19-17(20-16(15)18)22-10-8-21(4)9-11-22;1-2/h5-7,12H,2,8-11H2,1,3-4H3;1-2H3/b7-6-,14-5-;.

What are the key properties of 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane?

4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane has a molecular weight of 380.99 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane is sourced from PubChem (CID 144961800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144961800 — identifiers, structure, computed properties (public domain)

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