4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine

C25H29ClN4O — CID 134131015

IUPAC4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine
SMILESClc1ccc(N2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C25H29ClN4O/c26-22-9-11-23(12-10-22)30-16-14-29(15-17-30)13-5-2-6-18-31-25-19-24(27-20-28-25)21-7-3-1-4-8-21/h1,3-4,7-12,19-20H,2,5-6,13-18H2
InChIKeyPZYCWMKAUVNVLX-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.17
Rot. Bonds9

About 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine

4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine (PubChem CID 134131015) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine
PubChem CID134131015
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine
SMILESClc1ccc(N2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C25H29ClN4O/c26-22-9-11-23(12-10-22)30-16-14-29(15-17-30)13-5-2-6-18-31-25-19-24(27-20-28-25)21-7-3-1-4-8-21/h1,3-4,7-12,19-20H,2,5-6,13-18H2
InChIKeyPZYCWMKAUVNVLX-UHFFFAOYSA-N
XLogP5.17
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine?
The IUPAC name of 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine (CID 134131015) is 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine.
What is the SMILES notation for 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine?
The canonical SMILES for 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine is Clc1ccc(N2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)cc1.
What is the InChIKey of 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine?
The InChIKey is PZYCWMKAUVNVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c26-22-9-11-23(12-10-22)30-16-14-29(15-17-30)13-5-2-6-18-31-25-19-24(27-20-28-25)21-7-3-1-4-8-21/h1,3-4,7-12,19-20H,2,5-6,13-18H2.
What are the key properties of 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine?
4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine has a molecular weight of 436.99 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine is sourced from PubChem (CID 134131015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).