N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide

C21H21N3O3S — CID 162534199

IUPACN-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)NO)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)22-21(23-19)28-13-5-8-20(25)24-26/h2-4,6-7,9-12,14,26H,5,8,13H2,1H3,(H,24,25)
InChIKeyXJEPWKBPFYMRDL-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.20
Rot. Bonds8

About N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide

N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide (PubChem CID 162534199) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide
PubChem CID162534199
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)NO)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)22-21(23-19)28-13-5-8-20(25)24-26/h2-4,6-7,9-12,14,26H,5,8,13H2,1H3,(H,24,25)
InChIKeyXJEPWKBPFYMRDL-UHFFFAOYSA-N
XLogP4.20
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide (CID 162534199) is N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)NO)n2)cc1.
What is the InChIKey of N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is XJEPWKBPFYMRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)22-21(23-19)28-13-5-8-20(25)24-26/h2-4,6-7,9-12,14,26H,5,8,13H2,1H3,(H,24,25).
What are the key properties of N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide?
N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 395.48 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 162534199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).