6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C20H27ClN4O3 — CID 19012121

IUPAC6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H27ClN4O3/c1-22-18(15-19(26)23(2)20(22)27)25-12-10-24(11-13-25)9-3-4-14-28-17-7-5-16(21)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyCBSZOBMNJIFHFP-UHFFFAOYSA-N
MW406.91 g/mol
LogP1.72
Rot. Bonds7

About 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 19012121) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID19012121
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H27ClN4O3/c1-22-18(15-19(26)23(2)20(22)27)25-12-10-24(11-13-25)9-3-4-14-28-17-7-5-16(21)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyCBSZOBMNJIFHFP-UHFFFAOYSA-N
XLogP1.72
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 19012121) is 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N2CCN(CCCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is CBSZOBMNJIFHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-22-18(15-19(26)23(2)20(22)27)25-12-10-24(11-13-25)9-3-4-14-28-17-7-5-16(21)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 406.91 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19012121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).