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

C25H19F6N5O3 — CID 134157626

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cccc23)cc(OC)c1
InChIInChI=1S/C25H19F6N5O3/c1-38-17-9-16(10-18(11-17)39-2)34-22-19-4-3-5-20(21(19)32-12-33-22)36-23(37)35-15-7-13(24(26,27)28)6-14(8-15)25(29,30)31/h3-12H,1-2H3,(H,32,33,34)(H2,35,36,37)
InChIKeyFZVSLRQJPDBKOZ-UHFFFAOYSA-N
MW551.45 g/mol
LogP7.07
Rot. Bonds6

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea (PubChem CID 134157626) has the molecular formula C25H19F6N5O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
PubChem CID134157626
Molecular FormulaC25H19F6N5O3
Molecular Weight551.45 g/mol
Exact Mass551.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cccc23)cc(OC)c1
InChIInChI=1S/C25H19F6N5O3/c1-38-17-9-16(10-18(11-17)39-2)34-22-19-4-3-5-20(21(19)32-12-33-22)36-23(37)35-15-7-13(24(26,27)28)6-14(8-15)25(29,30)31/h3-12H,1-2H3,(H,32,33,34)(H2,35,36,37)
InChIKeyFZVSLRQJPDBKOZ-UHFFFAOYSA-N
XLogP7.07
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 54581467
CID 134133455
CID 134133455
CID 134141090
CID 134141090
CID 134144616
CID 134144616
CID 134145310
CID 134145310
CID 134148378
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CID 134153800
CID 134153800
CID 134156630
CID 134156630

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea (CID 134157626) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea is COc1cc(Nc2ncnc3c(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cccc23)cc(OC)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The InChIKey is FZVSLRQJPDBKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O3/c1-38-17-9-16(10-18(11-17)39-2)34-22-19-4-3-5-20(21(19)32-12-33-22)36-23(37)35-15-7-13(24(26,27)28)6-14(8-15)25(29,30)31/h3-12H,1-2H3,(H,32,33,34)(H2,35,36,37).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea has a molecular weight of 551.45 g/mol, XLogP of 7.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea is sourced from PubChem (CID 134157626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).