1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

C26H25F3N6O — CID 127037656

IUPAC1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
InChIInChI=1S/C26H25F3N6O/c1-3-35(4-2)21-11-8-18(9-12-21)33-25(36)34-20-10-13-23-22(15-20)24(31-16-30-23)32-19-7-5-6-17(14-19)26(27,28)29/h5-16H,3-4H2,1-2H3,(H,30,31,32)(H2,33,34,36)
InChIKeyBFVXMOMPYZMWBL-UHFFFAOYSA-N
MW494.52 g/mol
LogP6.88
Rot. Bonds7

About 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (PubChem CID 127037656) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
PubChem CID127037656
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
InChIInChI=1S/C26H25F3N6O/c1-3-35(4-2)21-11-8-18(9-12-21)33-25(36)34-20-10-13-23-22(15-20)24(31-16-30-23)32-19-7-5-6-17(14-19)26(27,28)29/h5-16H,3-4H2,1-2H3,(H,30,31,32)(H2,33,34,36)
InChIKeyBFVXMOMPYZMWBL-UHFFFAOYSA-N
XLogP6.88
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (CID 127037656) is 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is CCN(CC)c1ccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The InChIKey is BFVXMOMPYZMWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-3-35(4-2)21-11-8-18(9-12-21)33-25(36)34-20-10-13-23-22(15-20)24(31-16-30-23)32-19-7-5-6-17(14-19)26(27,28)29/h5-16H,3-4H2,1-2H3,(H,30,31,32)(H2,33,34,36).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea has a molecular weight of 494.52 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is sourced from PubChem (CID 127037656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).