3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine

C36H41Cl2N9O3 — CID 146478043

About 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine

3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine (PubChem CID 146478043) has the molecular formula C36H41Cl2N9O3 and a molecular weight of 718.69 g/mol. Its IUPAC name is 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine.

Molecular Properties

• Compound Name: 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine
• PubChem CID: 146478043
• Molecular Formula: C36H41Cl2N9O3
• Molecular Weight: 718.69 g/mol
• Exact Mass: 717.27
• IUPAC Name: 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine
• SMILES: [H]/N=C1/N(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)nc2)C=CCN1C(C)CC
• InChI: InChI=1S/C36H41Cl2N9O3/c1-3-26(2)45-15-4-16-46(35(45)39)29-8-12-34(40-22-29)44-19-17-43(18-20-44)28-6-9-30(10-7-28)48-23-31-24-49-36(50-31,25-47-41-13-14-42-47)32-11-5-27(37)21-33(32)38/h4-14,16,21-22,26,31,39H,3,15,17-20,23-25H2,1-2H3/b39-35+
• InChIKey: KINOBHXZPHFRIQ-IGIMMJHKSA-N
• XLogP: 6.02
• TPSA: 108.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine?

The IUPAC name of 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine (CID 146478043) is 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine.

What is the SMILES notation for 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine?

The canonical SMILES for 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine is [H]/N=C1/N(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)nc2)C=CCN1C(C)CC.

What is the InChIKey of 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine?

The InChIKey is KINOBHXZPHFRIQ-IGIMMJHKSA-N. The full InChI is InChI=1S/C36H41Cl2N9O3/c1-3-26(2)45-15-4-16-46(35(45)39)29-8-12-34(40-22-29)44-19-17-43(18-20-44)28-6-9-30(10-7-28)48-23-31-24-49-36(50-31,25-47-41-13-14-42-47)32-11-5-27(37)21-33(32)38/h4-14,16,21-22,26,31,39H,3,15,17-20,23-25H2,1-2H3/b39-35+.

What are the key properties of 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine?

3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine has a molecular weight of 718.69 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-1-[6-[4-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrimidin-2-imine is sourced from PubChem (CID 146478043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).