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'}

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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).