5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine

C21H29N5O2Si — CID 58913495

IUPAC5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine
SMILESCOc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2-c2cnc(N)nc2)cc1
InChIInChI=1S/C21H29N5O2Si/c1-15-19(16-6-8-18(27-2)9-7-16)20(17-12-23-21(22)24-13-17)26(25-15)14-28-10-11-29(3,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H2,22,23,24)
InChIKeyNMRVPPHVVCJLLI-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.22
Rot. Bonds8

About 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine

5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine (PubChem CID 58913495) has the molecular formula C21H29N5O2Si and a molecular weight of 411.58 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine
PubChem CID58913495
Molecular FormulaC21H29N5O2Si
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine
SMILESCOc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2-c2cnc(N)nc2)cc1
InChIInChI=1S/C21H29N5O2Si/c1-15-19(16-6-8-18(27-2)9-7-16)20(17-12-23-21(22)24-13-17)26(25-15)14-28-10-11-29(3,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H2,22,23,24)
InChIKeyNMRVPPHVVCJLLI-UHFFFAOYSA-N
XLogP4.22
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine (CID 58913495) is 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine is COc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2-c2cnc(N)nc2)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine?
The InChIKey is NMRVPPHVVCJLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2Si/c1-15-19(16-6-8-18(27-2)9-7-16)20(17-12-23-21(22)24-13-17)26(25-15)14-28-10-11-29(3,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H2,22,23,24).
What are the key properties of 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine?
5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine has a molecular weight of 411.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58913495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).