6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide

C23H24ClN3O3S — CID 162395756

IUPAC6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCCCCCC(=O)NO)n2)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-30-19-12-8-17(9-13-19)21-15-20(16-6-10-18(24)11-7-16)25-23(26-21)31-14-4-2-3-5-22(28)27-29/h6-13,15,29H,2-5,14H2,1H3,(H,27,28)
InChIKeyPBVCOTJREIFDBI-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.63
Rot. Bonds10

About 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide

6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide (PubChem CID 162395756) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide
PubChem CID162395756
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCCCCCC(=O)NO)n2)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-30-19-12-8-17(9-13-19)21-15-20(16-6-10-18(24)11-7-16)25-23(26-21)31-14-4-2-3-5-22(28)27-29/h6-13,15,29H,2-5,14H2,1H3,(H,27,28)
InChIKeyPBVCOTJREIFDBI-UHFFFAOYSA-N
XLogP5.63
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.63
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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Related Compounds

7-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-hydroxyheptanamide
CID 162394736
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]-2-(4-methoxyanilino)acetamide
CID 50751113
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
N'-hydroxy-N-[(4-methoxyphenyl)methyl]heptanediamide
CID 71661021
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 3148396
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146071
N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 5018506
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]-2-(naphthalen-1-ylamino)acetamide
CID 46269868
N-hydroxy-4-(4-methoxyphenyl)butanamide
CID 53384800
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]benzamide
CID 20896243

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide?
The IUPAC name of 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide (CID 162395756) is 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide is COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCCCCCC(=O)NO)n2)cc1.
What is the InChIKey of 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide?
The InChIKey is PBVCOTJREIFDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-30-19-12-8-17(9-13-19)21-15-20(16-6-10-18(24)11-7-16)25-23(26-21)31-14-4-2-3-5-22(28)27-29/h6-13,15,29H,2-5,14H2,1H3,(H,27,28).
What are the key properties of 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide?
6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide has a molecular weight of 457.98 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-N-hydroxyhexanamide is sourced from PubChem (CID 162395756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).