1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol

C22H24ClN3O3S — CID 168640260

IUPAC1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol
SMILESCOc1cc(OC)nc(C(Sc2ccc(NCC(O)CCl)cc2)c2ccccc2)n1
InChIInChI=1S/C22H24ClN3O3S/c1-28-19-12-20(29-2)26-22(25-19)21(15-6-4-3-5-7-15)30-18-10-8-16(9-11-18)24-14-17(27)13-23/h3-12,17,21,24,27H,13-14H2,1-2H3
InChIKeyUJIQYAQNLZZPIR-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.39
Rot. Bonds10

About 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol

1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol (PubChem CID 168640260) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol
PubChem CID168640260
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol
SMILESCOc1cc(OC)nc(C(Sc2ccc(NCC(O)CCl)cc2)c2ccccc2)n1
InChIInChI=1S/C22H24ClN3O3S/c1-28-19-12-20(29-2)26-22(25-19)21(15-6-4-3-5-7-15)30-18-10-8-16(9-11-18)24-14-17(27)13-23/h3-12,17,21,24,27H,13-14H2,1-2H3
InChIKeyUJIQYAQNLZZPIR-UHFFFAOYSA-N
XLogP4.39
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol 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-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol (CID 168640260) is 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol is COc1cc(OC)nc(C(Sc2ccc(NCC(O)CCl)cc2)c2ccccc2)n1.
What is the InChIKey of 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol?
The InChIKey is UJIQYAQNLZZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-28-19-12-20(29-2)26-22(25-19)21(15-6-4-3-5-7-15)30-18-10-8-16(9-11-18)24-14-17(27)13-23/h3-12,17,21,24,27H,13-14H2,1-2H3.
What are the key properties of 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol?
1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol has a molecular weight of 445.97 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]propan-2-ol is sourced from PubChem (CID 168640260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).