2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid

C20H23N3O4S — CID 135652007

IUPAC2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(C/N=C/c2c(O)n(-c3ccccc3)c(=S)[nH]c2=O)CCCCC1
InChIInChI=1S/C20H23N3O4S/c24-16(25)11-20(9-5-2-6-10-20)13-21-12-15-17(26)22-19(28)23(18(15)27)14-7-3-1-4-8-14/h1,3-4,7-8,12,27H,2,5-6,9-11,13H2,(H,24,25)(H,22,26,28)/b21-12+
InChIKeyHCQBFZWMDQJAOR-CIAFOILYSA-N
MW401.49 g/mol
LogP3.44
Rot. Bonds6

About 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid

2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid (PubChem CID 135652007) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid
PubChem CID135652007
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(C/N=C/c2c(O)n(-c3ccccc3)c(=S)[nH]c2=O)CCCCC1
InChIInChI=1S/C20H23N3O4S/c24-16(25)11-20(9-5-2-6-10-20)13-21-12-15-17(26)22-19(28)23(18(15)27)14-7-3-1-4-8-14/h1,3-4,7-8,12,27H,2,5-6,9-11,13H2,(H,24,25)(H,22,26,28)/b21-12+
InChIKeyHCQBFZWMDQJAOR-CIAFOILYSA-N
XLogP3.44
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

CID 3254164
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CID 4584389
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CID 135784190
CID 135784190
CID 135784191
CID 135784191
CID 135910904
CID 135910904
CID 135910905
CID 135910905
CID 135910906
CID 135910906
CID 135910907
CID 135910907
CID 71553945
CID 71553945
CID 135652473
CID 135652473
CID 135652521
CID 135652521
CID 135784279
CID 135784279

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid (CID 135652007) is 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(C/N=C/c2c(O)n(-c3ccccc3)c(=S)[nH]c2=O)CCCCC1.
What is the InChIKey of 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid?
The InChIKey is HCQBFZWMDQJAOR-CIAFOILYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-16(25)11-20(9-5-2-6-10-20)13-21-12-15-17(26)22-19(28)23(18(15)27)14-7-3-1-4-8-14/h1,3-4,7-8,12,27H,2,5-6,9-11,13H2,(H,24,25)(H,22,26,28)/b21-12+.
What are the key properties of 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid?
2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid has a molecular weight of 401.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 135652007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).