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

C26H24F3N5O4S — CID 143179688

IUPAC1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(C)n3)c3ccccc23)cc(C(F)(F)F)cc1NS(C)=O
InChIInChI=1S/C26H24F3N5O4S/c1-14-11-23(31-15(2)30-14)38-22-10-9-19(17-7-5-6-8-18(17)22)32-25(35)33-20-12-16(26(27,28)29)13-21(24(20)37-3)34-39(4)36/h5-13,34H,1-4H3,(H2,32,33,35)
InChIKeyUVURKUNYTNUSJX-UHFFFAOYSA-N
MW559.57 g/mol
LogP6.42
Rot. Bonds7

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

1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 143179688) has the molecular formula C26H24F3N5O4S and a molecular weight of 559.57 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID143179688
Molecular FormulaC26H24F3N5O4S
Molecular Weight559.57 g/mol
Exact Mass559.15
IUPAC Name1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(C)n3)c3ccccc23)cc(C(F)(F)F)cc1NS(C)=O
InChIInChI=1S/C26H24F3N5O4S/c1-14-11-23(31-15(2)30-14)38-22-10-9-19(17-7-5-6-8-18(17)22)32-25(35)33-20-12-16(26(27,28)29)13-21(24(20)37-3)34-39(4)36/h5-13,34H,1-4H3,(H2,32,33,35)
InChIKeyUVURKUNYTNUSJX-UHFFFAOYSA-N
XLogP6.42
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10166597
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10298895
1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 10391196
1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 22507003
1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine
CID 159241776
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505807
6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid
CID 141485466
1-(2-cyclohexylcyclopropyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10202991
4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid
CID 22573873
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 10190077
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
CID 118168563
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 90891153

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 143179688) is 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(C)n3)c3ccccc23)cc(C(F)(F)F)cc1NS(C)=O.
What is the InChIKey of 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is UVURKUNYTNUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4S/c1-14-11-23(31-15(2)30-14)38-22-10-9-19(17-7-5-6-8-18(17)22)32-25(35)33-20-12-16(26(27,28)29)13-21(24(20)37-3)34-39(4)36/h5-13,34H,1-4H3,(H2,32,33,35).
What are the key properties of 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 559.57 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143179688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).