1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione

C20H26Cl2N4O2 — CID 66737897

IUPAC1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H26Cl2N4O2/c1-15-13-26(20(28)23-19(15)27)7-3-2-6-24-8-10-25(11-9-24)14-16-4-5-17(21)18(22)12-16/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,23,27,28)
InChIKeyRAFQYIJCMSTJBG-UHFFFAOYSA-N
MW425.36 g/mol
LogP2.75
Rot. Bonds7

About 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione

1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 66737897) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
PubChem CID66737897
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H26Cl2N4O2/c1-15-13-26(20(28)23-19(15)27)7-3-2-6-24-8-10-25(11-9-24)14-16-4-5-17(21)18(22)12-16/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,23,27,28)
InChIKeyRAFQYIJCMSTJBG-UHFFFAOYSA-N
XLogP2.75
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione (CID 66737897) is 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RAFQYIJCMSTJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O2/c1-15-13-26(20(28)23-19(15)27)7-3-2-6-24-8-10-25(11-9-24)14-16-4-5-17(21)18(22)12-16/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,23,27,28).
What are the key properties of 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 425.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 66737897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).