2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol

C22H28N4O2S — CID 145497688

IUPAC2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol
SMILESC=C/C=C(\C(=C)OC)c1nc(Nc2cccc(CSN(C)CCO)c2)ncc1C
InChIInChI=1S/C22H28N4O2S/c1-6-8-20(17(3)28-5)21-16(2)14-23-22(25-21)24-19-10-7-9-18(13-19)15-29-26(4)11-12-27/h6-10,13-14,27H,1,3,11-12,15H2,2,4-5H3,(H,23,24,25)/b20-8+
InChIKeyRVZOFTRWBRFJRF-DNTJNYDQSA-N
MW412.56 g/mol
LogP4.33
Rot. Bonds11

About 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol

2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol (PubChem CID 145497688) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol
PubChem CID145497688
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol
SMILESC=C/C=C(\C(=C)OC)c1nc(Nc2cccc(CSN(C)CCO)c2)ncc1C
InChIInChI=1S/C22H28N4O2S/c1-6-8-20(17(3)28-5)21-16(2)14-23-22(25-21)24-19-10-7-9-18(13-19)15-29-26(4)11-12-27/h6-10,13-14,27H,1,3,11-12,15H2,2,4-5H3,(H,23,24,25)/b20-8+
InChIKeyRVZOFTRWBRFJRF-DNTJNYDQSA-N
XLogP4.33
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol 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 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol?
The IUPAC name of 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol (CID 145497688) is 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol.
What is the SMILES notation for 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol?
The canonical SMILES for 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol is C=C/C=C(\C(=C)OC)c1nc(Nc2cccc(CSN(C)CCO)c2)ncc1C.
What is the InChIKey of 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol?
The InChIKey is RVZOFTRWBRFJRF-DNTJNYDQSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-6-8-20(17(3)28-5)21-16(2)14-23-22(25-21)24-19-10-7-9-18(13-19)15-29-26(4)11-12-27/h6-10,13-14,27H,1,3,11-12,15H2,2,4-5H3,(H,23,24,25)/b20-8+.
What are the key properties of 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol?
2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol has a molecular weight of 412.56 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[(3Z)-2-methoxyhexa-1,3,5-trien-3-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methylsulfanyl-methylamino]ethanol is sourced from PubChem (CID 145497688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).