1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea

C28H26N6O2 — CID 122310783

IUPAC1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea
SMILESCc1nc(Oc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C28H26N6O2/c1-17-18(2)33-34(19(17)3)26-16-27(30-20(4)29-26)36-25-13-11-23(12-14-25)31-28(35)32-24-10-9-21-7-5-6-8-22(21)15-24/h5-16H,1-4H3,(H2,31,32,35)
InChIKeyMZTORQBBFIRYKC-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.49
Rot. Bonds5

About 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea

1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea (PubChem CID 122310783) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea
PubChem CID122310783
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea
SMILESCc1nc(Oc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C28H26N6O2/c1-17-18(2)33-34(19(17)3)26-16-27(30-20(4)29-26)36-25-13-11-23(12-14-25)31-28(35)32-24-10-9-21-7-5-6-8-22(21)15-24/h5-16H,1-4H3,(H2,31,32,35)
InChIKeyMZTORQBBFIRYKC-UHFFFAOYSA-N
XLogP6.49
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122310797
1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311056
2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311060
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
CID 122309272
2-(4-methoxyphenoxy)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122310896
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-phenoxypropanamide
CID 122310757
3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311065
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide
CID 122310918
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310809
1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311234
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 122313433
2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide
CID 122311070

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea (CID 122310783) is 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea is Cc1nc(Oc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)cc(-n2nc(C)c(C)c2C)n1.
What is the InChIKey of 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea?
The InChIKey is MZTORQBBFIRYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-17-18(2)33-34(19(17)3)26-16-27(30-20(4)29-26)36-25-13-11-23(12-14-25)31-28(35)32-24-10-9-21-7-5-6-8-22(21)15-24/h5-16H,1-4H3,(H2,31,32,35).
What are the key properties of 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea?
1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea has a molecular weight of 478.56 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 122310783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).