1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile

C21H27N5O3S — CID 135599347

IUPAC1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile
SMILESCOCCn1c(O)c(/C=N/c2c(C#N)c(C)c(C)n2C2CCCCC2)c(=O)[nH]c1=S
InChIInChI=1S/C21H27N5O3S/c1-13-14(2)26(15-7-5-4-6-8-15)18(16(13)11-22)23-12-17-19(27)24-21(30)25(20(17)28)9-10-29-3/h12,15,28H,4-10H2,1-3H3,(H,24,27,30)/b23-12+
InChIKeyJKKRQSKGTXMIHZ-FSJBWODESA-N
MW429.55 g/mol
LogP3.80
Rot. Bonds6

About 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile

1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 135599347) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID135599347
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile
SMILESCOCCn1c(O)c(/C=N/c2c(C#N)c(C)c(C)n2C2CCCCC2)c(=O)[nH]c1=S
InChIInChI=1S/C21H27N5O3S/c1-13-14(2)26(15-7-5-4-6-8-15)18(16(13)11-22)23-12-17-19(27)24-21(30)25(20(17)28)9-10-29-3/h12,15,28H,4-10H2,1-3H3,(H,24,27,30)/b23-12+
InChIKeyJKKRQSKGTXMIHZ-FSJBWODESA-N
XLogP3.80
TPSA108.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile (CID 135599347) is 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile is COCCn1c(O)c(/C=N/c2c(C#N)c(C)c(C)n2C2CCCCC2)c(=O)[nH]c1=S.
What is the InChIKey of 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is JKKRQSKGTXMIHZ-FSJBWODESA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-13-14(2)26(15-7-5-4-6-8-15)18(16(13)11-22)23-12-17-19(27)24-21(30)25(20(17)28)9-10-29-3/h12,15,28H,4-10H2,1-3H3,(H,24,27,30)/b23-12+.
What are the key properties of 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile?
1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 429.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 135599347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).