1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea

C24H20F3N5O2 — CID 68998742

IUPAC1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(N(C(N)=O)c2cccc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C24H20F3N5O2/c1-14-6-8-18(32(23(28)34)17-5-3-4-15(10-17)24(25,26)27)12-21(14)30-16-7-9-20-19(11-16)22(33)31(2)13-29-20/h3-13,30H,1-2H3,(H2,28,34)
InChIKeyIVJCTZPXJAUUJT-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.22
Rot. Bonds4

About 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea

1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 68998742) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID68998742
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(N(C(N)=O)c2cccc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C24H20F3N5O2/c1-14-6-8-18(32(23(28)34)17-5-3-4-15(10-17)24(25,26)27)12-21(14)30-16-7-9-20-19(11-16)22(33)31(2)13-29-20/h3-13,30H,1-2H3,(H2,28,34)
InChIKeyIVJCTZPXJAUUJT-UHFFFAOYSA-N
XLogP5.22
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 68998742) is 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(N(C(N)=O)c2cccc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IVJCTZPXJAUUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-14-6-8-18(32(23(28)34)17-5-3-4-15(10-17)24(25,26)27)12-21(14)30-16-7-9-20-19(11-16)22(33)31(2)13-29-20/h3-13,30H,1-2H3,(H2,28,34).
What are the key properties of 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 467.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68998742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).