6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

C15H13Cl3N4O3 — CID 156905880

IUPAC6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H13Cl3N4O3/c16-9-5-8(6-10(17)13(9)18)21-1-3-22(4-2-21)14(24)11-7-12(23)20-15(25)19-11/h5-7H,1-4H2,(H2,19,20,23,25)
InChIKeyBYGXXTSBJDGVES-UHFFFAOYSA-N
MW403.65 g/mol
LogP1.99
Rot. Bonds2

About 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 156905880) has the molecular formula C15H13Cl3N4O3 and a molecular weight of 403.65 g/mol. Its IUPAC name is 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID156905880
Molecular FormulaC15H13Cl3N4O3
Molecular Weight403.65 g/mol
Exact Mass402.01
IUPAC Name6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H13Cl3N4O3/c16-9-5-8(6-10(17)13(9)18)21-1-3-22(4-2-21)14(24)11-7-12(23)20-15(25)19-11/h5-7H,1-4H2,(H2,19,20,23,25)
InChIKeyBYGXXTSBJDGVES-UHFFFAOYSA-N
XLogP1.99
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 156905880) is 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1.
What is the InChIKey of 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BYGXXTSBJDGVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N4O3/c16-9-5-8(6-10(17)13(9)18)21-1-3-22(4-2-21)14(24)11-7-12(23)20-15(25)19-11/h5-7H,1-4H2,(H2,19,20,23,25).
What are the key properties of 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 403.65 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 156905880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).