1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

C25H21F3N4O4 — CID 10391196

IUPAC1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1nc(C)cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)c3ccccc23)n1
InChIInChI=1S/C25H21F3N4O4/c1-14-12-22(32-24(29-14)35-3)36-20-11-9-18(16-6-4-5-7-17(16)20)30-23(33)31-19-13-15(25(26,27)28)8-10-21(19)34-2/h4-13H,1-3H3,(H2,30,31,33)
InChIKeyWTEDJWXUQORCAL-UHFFFAOYSA-N
MW498.46 g/mol
LogP6.41
Rot. Bonds6

About 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 10391196) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID10391196
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1nc(C)cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)c3ccccc23)n1
InChIInChI=1S/C25H21F3N4O4/c1-14-12-22(32-24(29-14)35-3)36-20-11-9-18(16-6-4-5-7-17(16)20)30-23(33)31-19-13-15(25(26,27)28)8-10-21(19)34-2/h4-13H,1-3H3,(H2,30,31,33)
InChIKeyWTEDJWXUQORCAL-UHFFFAOYSA-N
XLogP6.41
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 10391196) is 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1nc(C)cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)c3ccccc23)n1.
What is the InChIKey of 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is WTEDJWXUQORCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-14-12-22(32-24(29-14)35-3)36-20-11-9-18(16-6-4-5-7-17(16)20)30-23(33)31-19-13-15(25(26,27)28)8-10-21(19)34-2/h4-13H,1-3H3,(H2,30,31,33).
What are the key properties of 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 498.46 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10391196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).