1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea

C21H15Cl2F3N4O — CID 46830929

IUPAC1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C21H15Cl2F3N4O/c22-16-6-5-11(8-17(16)23)15-7-12-9-27-19(30-20(31)28-10-21(24,25)26)29-18(12)14-4-2-1-3-13(14)15/h1-6,8-9,15H,7,10H2,(H2,27,28,29,30,31)
InChIKeyXMOXZVMJZSLFGP-UHFFFAOYSA-N
MW467.28 g/mol
LogP5.82
Rot. Bonds3

About 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea

1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 46830929) has the molecular formula C21H15Cl2F3N4O and a molecular weight of 467.28 g/mol. Its IUPAC name is 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID46830929
Molecular FormulaC21H15Cl2F3N4O
Molecular Weight467.28 g/mol
Exact Mass466.06
IUPAC Name1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C21H15Cl2F3N4O/c22-16-6-5-11(8-17(16)23)15-7-12-9-27-19(30-20(31)28-10-21(24,25)26)29-18(12)14-4-2-1-3-13(14)15/h1-6,8-9,15H,7,10H2,(H2,27,28,29,30,31)
InChIKeyXMOXZVMJZSLFGP-UHFFFAOYSA-N
XLogP5.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.28
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 46830929) is 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is XMOXZVMJZSLFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N4O/c22-16-6-5-11(8-17(16)23)15-7-12-9-27-19(30-20(31)28-10-21(24,25)26)29-18(12)14-4-2-1-3-13(14)15/h1-6,8-9,15H,7,10H2,(H2,27,28,29,30,31).
What are the key properties of 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 467.28 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 46830929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).