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

C24H19F4N5O2 — CID 68941042

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C24H19F4N5O2/c1-13-3-4-16(32-23(35)31-15-5-7-19(25)18(10-15)24(26,27)28)11-21(13)30-14-6-8-20-17(9-14)22(34)33(2)12-29-20/h3-12,30H,1-2H3,(H2,31,32,35)
InChIKeyREMNOXGVCBCRGV-UHFFFAOYSA-N
MW485.44 g/mol
LogP5.79
Rot. Bonds4

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea (PubChem CID 68941042) has the molecular formula C24H19F4N5O2 and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea
PubChem CID68941042
Molecular FormulaC24H19F4N5O2
Molecular Weight485.44 g/mol
Exact Mass485.15
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C24H19F4N5O2/c1-13-3-4-16(32-23(35)31-15-5-7-19(25)18(10-15)24(26,27)28)11-21(13)30-14-6-8-20-17(9-14)22(34)33(2)12-29-20/h3-12,30H,1-2H3,(H2,31,32,35)
InChIKeyREMNOXGVCBCRGV-UHFFFAOYSA-N
XLogP5.79
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea (CID 68941042) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea?
The InChIKey is REMNOXGVCBCRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2/c1-13-3-4-16(32-23(35)31-15-5-7-19(25)18(10-15)24(26,27)28)11-21(13)30-14-6-8-20-17(9-14)22(34)33(2)12-29-20/h3-12,30H,1-2H3,(H2,31,32,35).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea has a molecular weight of 485.44 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea is sourced from PubChem (CID 68941042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).