3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol

C20H20ClN3O2S — CID 163246463

IUPAC3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol
SMILESCO.Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C=O)c2)n1
InChIInChI=1S/C19H16ClN3OS.CH4O/c1-12-5-3-6-13(2)18(12)16-10-17(20)22-19(21-16)23-25-15-8-4-7-14(9-15)11-24;1-2/h3-11H,1-2H3,(H,21,22,23);2H,1H3
InChIKeyYGYDUMGRYWCFAK-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.95
Rot. Bonds5

About 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol

3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol (PubChem CID 163246463) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol.

Molecular Properties

Compound Name3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol
PubChem CID163246463
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol
SMILESCO.Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C=O)c2)n1
InChIInChI=1S/C19H16ClN3OS.CH4O/c1-12-5-3-6-13(2)18(12)16-10-17(20)22-19(21-16)23-25-15-8-4-7-14(9-15)11-24;1-2/h3-11H,1-2H3,(H,21,22,23);2H,1H3
InChIKeyYGYDUMGRYWCFAK-UHFFFAOYSA-N
XLogP4.95
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol 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 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol?
The IUPAC name of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol (CID 163246463) is 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol.
What is the SMILES notation for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol?
The canonical SMILES for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol is CO.Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C=O)c2)n1.
What is the InChIKey of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol?
The InChIKey is YGYDUMGRYWCFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS.CH4O/c1-12-5-3-6-13(2)18(12)16-10-17(20)22-19(21-16)23-25-15-8-4-7-14(9-15)11-24;1-2/h3-11H,1-2H3,(H,21,22,23);2H,1H3.
What are the key properties of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol?
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol has a molecular weight of 401.92 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol is sourced from PubChem (CID 163246463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).