6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione

C21H20ClFN4O2 — CID 7080710

IUPAC6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN4O2/c22-17-3-1-2-4-18(17)25-9-11-26(12-10-25)19-13-20(28)27(21(29)24-19)14-15-5-7-16(23)8-6-15/h1-8,13H,9-12,14H2,(H,24,29)
InChIKeyCBWXPRLZOGUFJU-UHFFFAOYSA-N
MW414.87 g/mol
LogP2.70
Rot. Bonds4

About 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione

6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 7080710) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID7080710
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN4O2/c22-17-3-1-2-4-18(17)25-9-11-26(12-10-25)19-13-20(28)27(21(29)24-19)14-15-5-7-16(23)8-6-15/h1-8,13H,9-12,14H2,(H,24,29)
InChIKeyCBWXPRLZOGUFJU-UHFFFAOYSA-N
XLogP2.70
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 7080710) is 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is O=c1cc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CBWXPRLZOGUFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c22-17-3-1-2-4-18(17)25-9-11-26(12-10-25)19-13-20(28)27(21(29)24-19)14-15-5-7-16(23)8-6-15/h1-8,13H,9-12,14H2,(H,24,29).
What are the key properties of 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 414.87 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 7080710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).