1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea

C24H19ClF3N5O — CID 42809310

IUPAC1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19ClF3N5O/c25-17-9-5-15(6-10-17)21-32-20-4-2-1-3-19(20)22(33-21)29-13-14-30-23(34)31-18-11-7-16(8-12-18)24(26,27)28/h1-12H,13-14H2,(H,29,32,33)(H2,30,31,34)
InChIKeyHOLYYSYCOFDONH-UHFFFAOYSA-N
MW485.90 g/mol
LogP6.20
Rot. Bonds6

About 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42809310) has the molecular formula C24H19ClF3N5O and a molecular weight of 485.90 g/mol. Its IUPAC name is 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID42809310
Molecular FormulaC24H19ClF3N5O
Molecular Weight485.90 g/mol
Exact Mass485.12
IUPAC Name1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19ClF3N5O/c25-17-9-5-15(6-10-17)21-32-20-4-2-1-3-19(20)22(33-21)29-13-14-30-23(34)31-18-11-7-16(8-12-18)24(26,27)28/h1-12H,13-14H2,(H,29,32,33)(H2,30,31,34)
InChIKeyHOLYYSYCOFDONH-UHFFFAOYSA-N
XLogP6.20
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(7-chloro-2-phenylquinazolin-4-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 42809231
3-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]propanoic acid
CID 7728857
2-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)quinazolin-4-amine
CID 10154692
6-[2-[[2-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 59106848
3-methyl-N-[2-[(2-phenylquinazolin-4-yl)amino]ethyl]butanamide
CID 42809222
1-(4-chlorophenyl)-3-[2-(tritylamino)ethyl]urea
CID 134119794
1-(2-hydroxy-2-phenylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 121112096
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
1-tert-butyl-3-[2-[(2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]urea
CID 42809298
1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 88918816
2-[(2-phenylquinazolin-4-yl)amino]ethanol;hydrochloride
CID 2789481
N-[2-(4-chloroanilino)ethyl]benzamide
CID 15324175

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 42809310) is 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is HOLYYSYCOFDONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O/c25-17-9-5-15(6-10-17)21-32-20-4-2-1-3-19(20)22(33-21)29-13-14-30-23(34)31-18-11-7-16(8-12-18)24(26,27)28/h1-12H,13-14H2,(H,29,32,33)(H2,30,31,34).
What are the key properties of 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 485.90 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42809310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).