2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine

C35H35Cl2N7O3 — CID 54056381

IUPAC2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine
SMILESCc1ccnc(-c2ccc(CN3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)n1
InChIInChI=1S/C35H35Cl2N7O3/c1-25-12-13-39-34(41-25)27-4-2-26(3-5-27)19-42-14-16-43(17-15-42)29-7-9-30(10-8-29)45-20-31-21-46-35(47-31,22-44-24-38-23-40-44)32-11-6-28(36)18-33(32)37/h2-13,18,23-24,31H,14-17,19-22H2,1H3/t31-,35-/m1/s1
InChIKeyLWOFCXNZORCQDW-CYEXUTLASA-N
MW672.62 g/mol
LogP6.02
Rot. Bonds10

About 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine

2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine (PubChem CID 54056381) has the molecular formula C35H35Cl2N7O3 and a molecular weight of 672.62 g/mol. Its IUPAC name is 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine
PubChem CID54056381
Molecular FormulaC35H35Cl2N7O3
Molecular Weight672.62 g/mol
Exact Mass671.22
IUPAC Name2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine
SMILESCc1ccnc(-c2ccc(CN3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)n1
InChIInChI=1S/C35H35Cl2N7O3/c1-25-12-13-39-34(41-25)27-4-2-26(3-5-27)19-42-14-16-43(17-15-42)29-7-9-30(10-8-29)45-20-31-21-46-35(47-31,22-44-24-38-23-40-44)32-11-6-28(36)18-33(32)37/h2-13,18,23-24,31H,14-17,19-22H2,1H3/t31-,35-/m1/s1
InChIKeyLWOFCXNZORCQDW-CYEXUTLASA-N
XLogP6.02
TPSA90.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine?
The IUPAC name of 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine (CID 54056381) is 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine.
What is the SMILES notation for 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine?
The canonical SMILES for 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine is Cc1ccnc(-c2ccc(CN3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)n1.
What is the InChIKey of 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine?
The InChIKey is LWOFCXNZORCQDW-CYEXUTLASA-N. The full InChI is InChI=1S/C35H35Cl2N7O3/c1-25-12-13-39-34(41-25)27-4-2-26(3-5-27)19-42-14-16-43(17-15-42)29-7-9-30(10-8-29)45-20-31-21-46-35(47-31,22-44-24-38-23-40-44)32-11-6-28(36)18-33(32)37/h2-13,18,23-24,31H,14-17,19-22H2,1H3/t31-,35-/m1/s1.
What are the key properties of 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine?
2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine has a molecular weight of 672.62 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl]phenyl]-4-methylpyrimidine is sourced from PubChem (CID 54056381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).