1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine

C27H21Cl2F3N4O2 — CID 90264896

IUPAC1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine
SMILESC=CC(=C)Nc1cccc(C(F)(F)F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C27H21Cl2F3N4O2/c1-5-14(2)34-19-8-6-7-17(27(30,31)32)25(19)36-26-33-13-16-11-15(9-10-18(16)35-26)22-23(28)20(37-3)12-21(38-4)24(22)29/h5-13,34H,1-2H2,3-4H3,(H,33,35,36)
InChIKeyLCIHVGAAVZFGNG-UHFFFAOYSA-N
MW561.39 g/mol
LogP8.49
Rot. Bonds8

About 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine

1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 90264896) has the molecular formula C27H21Cl2F3N4O2 and a molecular weight of 561.39 g/mol. Its IUPAC name is 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine
PubChem CID90264896
Molecular FormulaC27H21Cl2F3N4O2
Molecular Weight561.39 g/mol
Exact Mass560.10
IUPAC Name1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine
SMILESC=CC(=C)Nc1cccc(C(F)(F)F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C27H21Cl2F3N4O2/c1-5-14(2)34-19-8-6-7-17(27(30,31)32)25(19)36-26-33-13-16-11-15(9-10-18(16)35-26)22-23(28)20(37-3)12-21(38-4)24(22)29/h5-13,34H,1-2H2,3-4H3,(H,33,35,36)
InChIKeyLCIHVGAAVZFGNG-UHFFFAOYSA-N
XLogP8.49
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.39
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine (CID 90264896) is 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine is C=CC(=C)Nc1cccc(C(F)(F)F)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is LCIHVGAAVZFGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F3N4O2/c1-5-14(2)34-19-8-6-7-17(27(30,31)32)25(19)36-26-33-13-16-11-15(9-10-18(16)35-26)22-23(28)20(37-3)12-21(38-4)24(22)29/h5-13,34H,1-2H2,3-4H3,(H,33,35,36).
What are the key properties of 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine?
1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 561.39 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-buta-1,3-dien-2-yl-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-3-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 90264896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).