4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid

C28H28N4O3S — CID 163246691

IUPAC4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid
SMILESCc1cccc(C)c1-c1cc(Oc2cccc(CCCC(=O)O)c2)nc(NSc2cccc(N)c2)n1
InChIInChI=1S/C28H28N4O3S/c1-18-7-3-8-19(2)27(18)24-17-25(31-28(30-24)32-36-23-13-6-11-21(29)16-23)35-22-12-4-9-20(15-22)10-5-14-26(33)34/h3-4,6-9,11-13,15-17H,5,10,14,29H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyFAZVMBDYRGULOL-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.66
Rot. Bonds10

About 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid

4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid (PubChem CID 163246691) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid
PubChem CID163246691
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid
SMILESCc1cccc(C)c1-c1cc(Oc2cccc(CCCC(=O)O)c2)nc(NSc2cccc(N)c2)n1
InChIInChI=1S/C28H28N4O3S/c1-18-7-3-8-19(2)27(18)24-17-25(31-28(30-24)32-36-23-13-6-11-21(29)16-23)35-22-12-4-9-20(15-22)10-5-14-26(33)34/h3-4,6-9,11-13,15-17H,5,10,14,29H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyFAZVMBDYRGULOL-UHFFFAOYSA-N
XLogP6.66
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid?
The IUPAC name of 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid (CID 163246691) is 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid?
The canonical SMILES for 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid is Cc1cccc(C)c1-c1cc(Oc2cccc(CCCC(=O)O)c2)nc(NSc2cccc(N)c2)n1.
What is the InChIKey of 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid?
The InChIKey is FAZVMBDYRGULOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-18-7-3-8-19(2)27(18)24-17-25(31-28(30-24)32-36-23-13-6-11-21(29)16-23)35-22-12-4-9-20(15-22)10-5-14-26(33)34/h3-4,6-9,11-13,15-17H,5,10,14,29H2,1-2H3,(H,33,34)(H,30,31,32).
What are the key properties of 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid?
4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid has a molecular weight of 500.62 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid is sourced from PubChem (CID 163246691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).