3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal

C17H18Cl2N2O3S — CID 18966082

IUPAC3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal
SMILESCOc1cc(OC)nc(SC(C=O)C(C)(C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H18Cl2N2O3S/c1-17(2,10-5-6-11(18)12(19)7-10)13(9-22)25-16-20-14(23-3)8-15(21-16)24-4/h5-9,13H,1-4H3
InChIKeyXDDGDZIHXNMSAZ-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.44
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal

3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal (PubChem CID 18966082) has the molecular formula C17H18Cl2N2O3S and a molecular weight of 401.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal
PubChem CID18966082
Molecular FormulaC17H18Cl2N2O3S
Molecular Weight401.32 g/mol
Exact Mass400.04
IUPAC Name3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal
SMILESCOc1cc(OC)nc(SC(C=O)C(C)(C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H18Cl2N2O3S/c1-17(2,10-5-6-11(18)12(19)7-10)13(9-22)25-16-20-14(23-3)8-15(21-16)24-4/h5-9,13H,1-4H3
InChIKeyXDDGDZIHXNMSAZ-UHFFFAOYSA-N
XLogP4.44
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal (CID 18966082) is 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal is COc1cc(OC)nc(SC(C=O)C(C)(C)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal?
The InChIKey is XDDGDZIHXNMSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S/c1-17(2,10-5-6-11(18)12(19)7-10)13(9-22)25-16-20-14(23-3)8-15(21-16)24-4/h5-9,13H,1-4H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal?
3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal has a molecular weight of 401.32 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal is sourced from PubChem (CID 18966082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).