5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C23H34N6OSi — CID 141468743

IUPAC5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(-c3ccc(CN)c(CCO[Si](C)(C)C(C)(C)C)c3)cn2)cn1
InChIInChI=1S/C23H34N6OSi/c1-23(2,3)31(5,6)30-10-9-18-11-17(7-8-19(18)12-24)20-13-25-22(26-14-20)28-21-15-27-29(4)16-21/h7-8,11,13-16H,9-10,12,24H2,1-6H3,(H,25,26,28)
InChIKeyQDMHIJTXZXPAAO-UHFFFAOYSA-N
MW438.65 g/mol
LogP4.64
Rot. Bonds8

About 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 141468743) has the molecular formula C23H34N6OSi and a molecular weight of 438.65 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID141468743
Molecular FormulaC23H34N6OSi
Molecular Weight438.65 g/mol
Exact Mass438.26
IUPAC Name5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(-c3ccc(CN)c(CCO[Si](C)(C)C(C)(C)C)c3)cn2)cn1
InChIInChI=1S/C23H34N6OSi/c1-23(2,3)31(5,6)30-10-9-18-11-17(7-8-19(18)12-24)20-13-25-22(26-14-20)28-21-15-27-29(4)16-21/h7-8,11,13-16H,9-10,12,24H2,1-6H3,(H,25,26,28)
InChIKeyQDMHIJTXZXPAAO-UHFFFAOYSA-N
XLogP4.64
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 141468743) is 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2ncc(-c3ccc(CN)c(CCO[Si](C)(C)C(C)(C)C)c3)cn2)cn1.
What is the InChIKey of 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is QDMHIJTXZXPAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OSi/c1-23(2,3)31(5,6)30-10-9-18-11-17(7-8-19(18)12-24)20-13-25-22(26-14-20)28-21-15-27-29(4)16-21/h7-8,11,13-16H,9-10,12,24H2,1-6H3,(H,25,26,28).
What are the key properties of 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 438.65 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 141468743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).