methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate

C23H20Cl2N4O2S — CID 42642588

IUPACmethyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(Nc2ncnc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C23H20Cl2N4O2S/c1-23(2,22(30)31-3)13-7-9-14(10-8-13)28-20-19-21(27-12-26-20)32-18(29-19)11-15-16(24)5-4-6-17(15)25/h4-10,12H,11H2,1-3H3,(H,26,27,28)
InChIKeyFZTQNDKRCWVWLQ-UHFFFAOYSA-N
MW487.41 g/mol
LogP6.18
Rot. Bonds6

About methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate

methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate (PubChem CID 42642588) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate
PubChem CID42642588
Molecular FormulaC23H20Cl2N4O2S
Molecular Weight487.41 g/mol
Exact Mass486.07
IUPAC Namemethyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(Nc2ncnc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C23H20Cl2N4O2S/c1-23(2,22(30)31-3)13-7-9-14(10-8-13)28-20-19-21(27-12-26-20)32-18(29-19)11-15-16(24)5-4-6-17(15)25/h4-10,12H,11H2,1-3H3,(H,26,27,28)
InChIKeyFZTQNDKRCWVWLQ-UHFFFAOYSA-N
XLogP6.18
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate (CID 42642588) is methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(Nc2ncnc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1.
What is the InChIKey of methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate?
The InChIKey is FZTQNDKRCWVWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-23(2,22(30)31-3)13-7-9-14(10-8-13)28-20-19-21(27-12-26-20)32-18(29-19)11-15-16(24)5-4-6-17(15)25/h4-10,12H,11H2,1-3H3,(H,26,27,28).
What are the key properties of methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate?
methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate has a molecular weight of 487.41 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 42642588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).