2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline

C17H20Cl2N4O2S — CID 67839080

IUPAC2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline
SMILESCOc1cc(OC)nc(SC(C=NNc2ccc(Cl)cc2Cl)C(C)C)n1
InChIInChI=1S/C17H20Cl2N4O2S/c1-10(2)14(9-20-23-13-6-5-11(18)7-12(13)19)26-17-21-15(24-3)8-16(22-17)25-4/h5-10,14,23H,1-4H3
InChIKeyMHCPHCIVEHVUPO-UHFFFAOYSA-N
MW415.35 g/mol
LogP5.02
Rot. Bonds8

About 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline

2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline (PubChem CID 67839080) has the molecular formula C17H20Cl2N4O2S and a molecular weight of 415.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline.

Molecular Properties

Compound Name2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline
PubChem CID67839080
Molecular FormulaC17H20Cl2N4O2S
Molecular Weight415.35 g/mol
Exact Mass414.07
IUPAC Name2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline
SMILESCOc1cc(OC)nc(SC(C=NNc2ccc(Cl)cc2Cl)C(C)C)n1
InChIInChI=1S/C17H20Cl2N4O2S/c1-10(2)14(9-20-23-13-6-5-11(18)7-12(13)19)26-17-21-15(24-3)8-16(22-17)25-4/h5-10,14,23H,1-4H3
InChIKeyMHCPHCIVEHVUPO-UHFFFAOYSA-N
XLogP5.02
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline 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 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline?
The IUPAC name of 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline (CID 67839080) is 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline.
What is the SMILES notation for 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline?
The canonical SMILES for 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline is COc1cc(OC)nc(SC(C=NNc2ccc(Cl)cc2Cl)C(C)C)n1.
What is the InChIKey of 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline?
The InChIKey is MHCPHCIVEHVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2S/c1-10(2)14(9-20-23-13-6-5-11(18)7-12(13)19)26-17-21-15(24-3)8-16(22-17)25-4/h5-10,14,23H,1-4H3.
What are the key properties of 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline?
2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline has a molecular weight of 415.35 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutylidene]amino]aniline is sourced from PubChem (CID 67839080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).