1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea

C24H19F3N4O3 — CID 70336113

IUPAC1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3O)c3ccccc23)nc(C)n1
InChIInChI=1S/C24H19F3N4O3/c1-13-11-22(29-14(2)28-13)34-21-10-8-18(16-5-3-4-6-17(16)21)30-23(33)31-19-12-15(24(25,26)27)7-9-20(19)32/h3-12,32H,1-2H3,(H2,30,31,33)
InChIKeyQTPBRXKGSNNJJS-UHFFFAOYSA-N
MW468.44 g/mol
LogP6.41
Rot. Bonds4

About 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea

1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 70336113) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea
PubChem CID70336113
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3O)c3ccccc23)nc(C)n1
InChIInChI=1S/C24H19F3N4O3/c1-13-11-22(29-14(2)28-13)34-21-10-8-18(16-5-3-4-6-17(16)21)30-23(33)31-19-12-15(24(25,26)27)7-9-20(19)32/h3-12,32H,1-2H3,(H2,30,31,33)
InChIKeyQTPBRXKGSNNJJS-UHFFFAOYSA-N
XLogP6.41
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea (CID 70336113) is 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3O)c3ccccc23)nc(C)n1.
What is the InChIKey of 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QTPBRXKGSNNJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-13-11-22(29-14(2)28-13)34-21-10-8-18(16-5-3-4-6-17(16)21)30-23(33)31-19-12-15(24(25,26)27)7-9-20(19)32/h3-12,32H,1-2H3,(H2,30,31,33).
What are the key properties of 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea?
1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 468.44 g/mol, XLogP of 6.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70336113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).