3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione

C27H28Cl3N7O3 — CID 166345058

IUPAC3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
SMILESCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(C(C)(C)c3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)CC2)c1=O
InChIInChI=1S/C27H28Cl3N7O3/c1-4-35-25(39)18-7-5-6-8-21(18)36(26(35)40)16-23(38)33-9-11-34(12-10-33)27(2,3)22-15-37(32-31-22)24-19(29)13-17(28)14-20(24)30/h5-8,13-15H,4,9-12,16H2,1-3H3
InChIKeyUGRTULYGKSTDNL-UHFFFAOYSA-N
MW604.93 g/mol
LogP3.80
Rot. Bonds6

About 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione

3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione (PubChem CID 166345058) has the molecular formula C27H28Cl3N7O3 and a molecular weight of 604.93 g/mol. Its IUPAC name is 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
PubChem CID166345058
Molecular FormulaC27H28Cl3N7O3
Molecular Weight604.93 g/mol
Exact Mass603.13
IUPAC Name3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
SMILESCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(C(C)(C)c3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)CC2)c1=O
InChIInChI=1S/C27H28Cl3N7O3/c1-4-35-25(39)18-7-5-6-8-21(18)36(26(35)40)16-23(38)33-9-11-34(12-10-33)27(2,3)22-15-37(32-31-22)24-19(29)13-17(28)14-20(24)30/h5-8,13-15H,4,9-12,16H2,1-3H3
InChIKeyUGRTULYGKSTDNL-UHFFFAOYSA-N
XLogP3.80
TPSA98.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.93
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione?
The IUPAC name of 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione (CID 166345058) is 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione?
The canonical SMILES for 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione is CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(C(C)(C)c3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)CC2)c1=O.
What is the InChIKey of 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione?
The InChIKey is UGRTULYGKSTDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N7O3/c1-4-35-25(39)18-7-5-6-8-21(18)36(26(35)40)16-23(38)33-9-11-34(12-10-33)27(2,3)22-15-37(32-31-22)24-19(29)13-17(28)14-20(24)30/h5-8,13-15H,4,9-12,16H2,1-3H3.
What are the key properties of 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione?
3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione has a molecular weight of 604.93 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-oxo-2-[4-[2-[1-(2,4,6-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]ethyl]quinazoline-2,4-dione is sourced from PubChem (CID 166345058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).