1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

C28H32N6O2 — CID 122311056

IUPAC1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1nc(Oc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C28H32N6O2/c1-17-18(2)33-34(19(17)3)25-16-26(30-20(4)29-25)36-24-14-12-23(13-15-24)32-27(35)31-22-10-8-21(9-11-22)28(5,6)7/h8-16H,1-7H3,(H2,31,32,35)
InChIKeyCDKQNKMSHTUGRE-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.63
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 122311056) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID122311056
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1nc(Oc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C28H32N6O2/c1-17-18(2)33-34(19(17)3)25-16-26(30-20(4)29-25)36-24-14-12-23(13-15-24)32-27(35)31-22-10-8-21(9-11-22)28(5,6)7/h8-16H,1-7H3,(H2,31,32,35)
InChIKeyCDKQNKMSHTUGRE-UHFFFAOYSA-N
XLogP6.63
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.63
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-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea
CID 122310783
2-(4-methoxyphenoxy)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122310896
2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311060
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]-2-phenoxypropanamide
CID 122310757
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-[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
4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309207
4-tert-butyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122312986

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 122311056) is 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is Cc1nc(Oc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc(-n2nc(C)c(C)c2C)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is CDKQNKMSHTUGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-17-18(2)33-34(19(17)3)25-16-26(30-20(4)29-25)36-24-14-12-23(13-15-24)32-27(35)31-22-10-8-21(9-11-22)28(5,6)7/h8-16H,1-7H3,(H2,31,32,35).
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 484.60 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 122311056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).