1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea

C25H25N5O2S — CID 123591239

IUPAC1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(O)c2cccc(-c3sc(C(C)(C)C)nc3-c3ccncn3)c2)cc1
InChIInChI=1S/C25H25N5O2S/c1-16-8-10-18(11-9-16)28-24(31)30(32)19-7-5-6-17(14-19)22-21(20-12-13-26-15-27-20)29-23(33-22)25(2,3)4/h5-15,32H,1-4H3,(H,28,31)
InChIKeyFHAHVIGAIDESPG-UHFFFAOYSA-N
MW459.58 g/mol
LogP6.30
Rot. Bonds4

About 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea

1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea (PubChem CID 123591239) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea
PubChem CID123591239
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(O)c2cccc(-c3sc(C(C)(C)C)nc3-c3ccncn3)c2)cc1
InChIInChI=1S/C25H25N5O2S/c1-16-8-10-18(11-9-16)28-24(31)30(32)19-7-5-6-17(14-19)22-21(20-12-13-26-15-27-20)29-23(33-22)25(2,3)4/h5-15,32H,1-4H3,(H,28,31)
InChIKeyFHAHVIGAIDESPG-UHFFFAOYSA-N
XLogP6.30
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea
CID 90326728
1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea
CID 88948723
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
CID 118319329
3-(4-pyrimidin-4-ylanilino)benzoic acid
CID 164589819
2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 69476873
2-(3-methylphenyl)-N-(3-phenyl-4-pyrimidin-4-yl-1,2-oxazol-5-yl)acetamide
CID 67200807
ethane;4-(3-methylphenyl)pyrimidine
CID 144572009
N'-[3-(dimethylamino)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529092
1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
CID 90326590
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236859
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea
CID 118319327

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea (CID 123591239) is 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N(O)c2cccc(-c3sc(C(C)(C)C)nc3-c3ccncn3)c2)cc1.
What is the InChIKey of 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea?
The InChIKey is FHAHVIGAIDESPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16-8-10-18(11-9-16)28-24(31)30(32)19-7-5-6-17(14-19)22-21(20-12-13-26-15-27-20)29-23(33-22)25(2,3)4/h5-15,32H,1-4H3,(H,28,31).
What are the key properties of 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea?
1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea has a molecular weight of 459.58 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea is sourced from PubChem (CID 123591239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).