5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine

C18H25N5OSSi — CID 140966186

IUPAC5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine
SMILESCOc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1C#C[Si](C)(C)C
InChIInChI=1S/C18H25N5OSSi/c1-11(2)15-13(25-14-10-21-18(20)23-16(14)19)9-12(17(22-15)24-3)7-8-26(4,5)6/h9-11H,1-6H3,(H4,19,20,21,23)
InChIKeySRMJIEVLFATZON-UHFFFAOYSA-N
MW387.59 g/mol
LogP3.55
Rot. Bonds4

About 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine

5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine (PubChem CID 140966186) has the molecular formula C18H25N5OSSi and a molecular weight of 387.59 g/mol. Its IUPAC name is 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine
PubChem CID140966186
Molecular FormulaC18H25N5OSSi
Molecular Weight387.59 g/mol
Exact Mass387.15
IUPAC Name5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine
SMILESCOc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1C#C[Si](C)(C)C
InChIInChI=1S/C18H25N5OSSi/c1-11(2)15-13(25-14-10-21-18(20)23-16(14)19)9-12(17(22-15)24-3)7-8-26(4,5)6/h9-11H,1-6H3,(H4,19,20,21,23)
InChIKeySRMJIEVLFATZON-UHFFFAOYSA-N
XLogP3.55
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine (CID 140966186) is 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine is COc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1C#C[Si](C)(C)C.
What is the InChIKey of 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine?
The InChIKey is SRMJIEVLFATZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OSSi/c1-11(2)15-13(25-14-10-21-18(20)23-16(14)19)9-12(17(22-15)24-3)7-8-26(4,5)6/h9-11H,1-6H3,(H4,19,20,21,23).
What are the key properties of 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine?
5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine has a molecular weight of 387.59 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 140966186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).