1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea

C24H20F3N5O3 — CID 134146307

IUPAC1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)cccc23)cc(OC)c1
InChIInChI=1S/C24H20F3N5O3/c1-34-17-10-16(11-18(12-17)35-2)30-22-19-4-3-5-20(21(19)28-13-29-22)32-23(33)31-15-8-6-14(7-9-15)24(25,26)27/h3-13H,1-2H3,(H,28,29,30)(H2,31,32,33)
InChIKeyRKVBCPRFFUIUTI-UHFFFAOYSA-N
MW483.45 g/mol
LogP6.05
Rot. Bonds6

About 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 134146307) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID134146307
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Name1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)cccc23)cc(OC)c1
InChIInChI=1S/C24H20F3N5O3/c1-34-17-10-16(11-18(12-17)35-2)30-22-19-4-3-5-20(21(19)28-13-29-22)32-23(33)31-15-8-6-14(7-9-15)24(25,26)27/h3-13H,1-2H3,(H,28,29,30)(H2,31,32,33)
InChIKeyRKVBCPRFFUIUTI-UHFFFAOYSA-N
XLogP6.05
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 134146307) is 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea is COc1cc(Nc2ncnc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)cccc23)cc(OC)c1.
What is the InChIKey of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RKVBCPRFFUIUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-34-17-10-16(11-18(12-17)35-2)30-22-19-4-3-5-20(21(19)28-13-29-22)32-23(33)31-15-8-6-14(7-9-15)24(25,26)27/h3-13H,1-2H3,(H,28,29,30)(H2,31,32,33).
What are the key properties of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 483.45 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134146307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).