1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione

C19H24ClFN4O2 — CID 67373956

IUPAC1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCN(c3ccc(Cl)cc3F)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C19H24ClFN4O2/c1-14-13-25(19(27)22-18(14)26)7-3-2-6-23-8-10-24(11-9-23)17-5-4-15(20)12-16(17)21/h4-5,12-13H,2-3,6-11H2,1H3,(H,22,26,27)
InChIKeyMXTPWQZPHFAPSE-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.24
Rot. Bonds6

About 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione

1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 67373956) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
PubChem CID67373956
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Name1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCN(c3ccc(Cl)cc3F)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C19H24ClFN4O2/c1-14-13-25(19(27)22-18(14)26)7-3-2-6-23-8-10-24(11-9-23)17-5-4-15(20)12-16(17)21/h4-5,12-13H,2-3,6-11H2,1H3,(H,22,26,27)
InChIKeyMXTPWQZPHFAPSE-UHFFFAOYSA-N
XLogP2.24
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.24
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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Related Compounds

1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
CID 67375779
5-methyl-1-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]pyrimidine-2,4-dione
CID 67373850
5-methyl-1-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]pyrimidine-2,4-dione
CID 67374237
1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
CID 66737897
1-(5-chloropentyl)-5-methylpyrimidine-2,4-dione
CID 59337581
5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione
CID 143550834
ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione
CID 143550833
5-methyl-1-[4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butyl]pyrimidine-2,4-dione
CID 66737977
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
CID 66737819

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione (CID 67373956) is 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCN2CCN(c3ccc(Cl)cc3F)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MXTPWQZPHFAPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O2/c1-14-13-25(19(27)22-18(14)26)7-3-2-6-23-8-10-24(11-9-23)17-5-4-15(20)12-16(17)21/h4-5,12-13H,2-3,6-11H2,1H3,(H,22,26,27).
What are the key properties of 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 394.88 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67373956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).