2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C24H27N5O3S — CID 58904901

IUPAC2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC(C)(C)c1ccc(NC(=O)NCCOC(=O)CSc2nccc(-c3ccccn3)n2)cc1
InChIInChI=1S/C24H27N5O3S/c1-24(2,3)17-7-9-18(10-8-17)28-22(31)26-14-15-32-21(30)16-33-23-27-13-11-20(29-23)19-6-4-5-12-25-19/h4-13H,14-16H2,1-3H3,(H2,26,28,31)
InChIKeyAFYWXEULZRCIOJ-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.29
Rot. Bonds8

About 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58904901) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58904901
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC(C)(C)c1ccc(NC(=O)NCCOC(=O)CSc2nccc(-c3ccccn3)n2)cc1
InChIInChI=1S/C24H27N5O3S/c1-24(2,3)17-7-9-18(10-8-17)28-22(31)26-14-15-32-21(30)16-33-23-27-13-11-20(29-23)19-6-4-5-12-25-19/h4-13H,14-16H2,1-3H3,(H2,26,28,31)
InChIKeyAFYWXEULZRCIOJ-UHFFFAOYSA-N
XLogP4.29
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905005
3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904853
2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904917
2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904819
3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905046
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904910
ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 142164815
methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate
CID 58904810
N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202382
(2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905042
(2-amino-4-methyl-5H-1,3-oxazol-4-yl)methyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904993
ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate
CID 58904875

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58904901) is 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is CC(C)(C)c1ccc(NC(=O)NCCOC(=O)CSc2nccc(-c3ccccn3)n2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is AFYWXEULZRCIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-24(2,3)17-7-9-18(10-8-17)28-22(31)26-14-15-32-21(30)16-33-23-27-13-11-20(29-23)19-6-4-5-12-25-19/h4-13H,14-16H2,1-3H3,(H2,26,28,31).
What are the key properties of 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 465.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58904901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).