1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea

C18H16F2N4O — CID 10065953

IUPAC1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccnc3c(F)ccc(F)c23)cc1
InChIInChI=1S/C18H16F2N4O/c1-24(2)12-5-3-11(4-6-12)22-18(25)23-15-9-10-21-17-14(20)8-7-13(19)16(15)17/h3-10H,1-2H3,(H2,21,22,23,25)
InChIKeyAZFKSWSBVCFBCG-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.22
Rot. Bonds3

About 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea

1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea (PubChem CID 10065953) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea
PubChem CID10065953
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC Name1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccnc3c(F)ccc(F)c23)cc1
InChIInChI=1S/C18H16F2N4O/c1-24(2)12-5-3-11(4-6-12)22-18(25)23-15-9-10-21-17-14(20)8-7-13(19)16(15)17/h3-10H,1-2H3,(H2,21,22,23,25)
InChIKeyAZFKSWSBVCFBCG-UHFFFAOYSA-N
XLogP4.22
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea (CID 10065953) is 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2ccnc3c(F)ccc(F)c23)cc1.
What is the InChIKey of 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is AZFKSWSBVCFBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-24(2)12-5-3-11(4-6-12)22-18(25)23-15-9-10-21-17-14(20)8-7-13(19)16(15)17/h3-10H,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea?
1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 342.35 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-difluoroquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 10065953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).