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

C24H20F3N5O2 — CID 16750543

IUPAC1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C24H20F3N5O2/c1-14-6-7-18(31-23(34)30-16-5-3-4-15(10-16)24(25,26)27)12-21(14)29-17-8-9-20-19(11-17)22(33)32(2)13-28-20/h3-13,29H,1-2H3,(H2,30,31,34)
InChIKeyYVQWXMKCUSRDPE-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.65
Rot. Bonds4

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

1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 16750543) 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]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID16750543
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C24H20F3N5O2/c1-14-6-7-18(31-23(34)30-16-5-3-4-15(10-16)24(25,26)27)12-21(14)29-17-8-9-20-19(11-17)22(33)32(2)13-28-20/h3-13,29H,1-2H3,(H2,30,31,34)
InChIKeyYVQWXMKCUSRDPE-UHFFFAOYSA-N
XLogP5.65
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.65
H-Bond Donors ≤ 53
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]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 16750543) is 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(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]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YVQWXMKCUSRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-14-6-7-18(31-23(34)30-16-5-3-4-15(10-16)24(25,26)27)12-21(14)29-17-8-9-20-19(11-17)22(33)32(2)13-28-20/h3-13,29H,1-2H3,(H2,30,31,34).
What are the key properties of 1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 467.45 g/mol, XLogP of 5.65, 4 rotatable bonds, 3 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]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 16750543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).