6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C22H29N3O3S — CID 4982290

IUPAC6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(/C=N/CC2(C)CC(O)CC(C)(C)C2)c(=O)[nH]c1=S
InChIInChI=1S/C22H29N3O3S/c1-14-7-5-6-8-17(14)25-19(28)16(18(27)24-20(25)29)11-23-13-22(4)10-15(26)9-21(2,3)12-22/h5-8,11,15,26,28H,9-10,12-13H2,1-4H3,(H,24,27,29)/b23-11+
InChIKeyMGTQCLXTGITNIG-FOKLQQMPSA-N
MW415.56 g/mol
LogP3.91
Rot. Bonds4

About 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 4982290) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID4982290
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(/C=N/CC2(C)CC(O)CC(C)(C)C2)c(=O)[nH]c1=S
InChIInChI=1S/C22H29N3O3S/c1-14-7-5-6-8-17(14)25-19(28)16(18(27)24-20(25)29)11-23-13-22(4)10-15(26)9-21(2,3)12-22/h5-8,11,15,26,28H,9-10,12-13H2,1-4H3,(H,24,27,29)/b23-11+
InChIKeyMGTQCLXTGITNIG-FOKLQQMPSA-N
XLogP3.91
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.91
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 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 4982290) is 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccccc1-n1c(O)c(/C=N/CC2(C)CC(O)CC(C)(C)C2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is MGTQCLXTGITNIG-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-14-7-5-6-8-17(14)25-19(28)16(18(27)24-20(25)29)11-23-13-22(4)10-15(26)9-21(2,3)12-22/h5-8,11,15,26,28H,9-10,12-13H2,1-4H3,(H,24,27,29)/b23-11+.
What are the key properties of 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 415.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyliminomethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4982290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).