6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide

C22H31N3O4Si — CID 71232261

IUPAC6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)NCc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H31N3O4Si/c1-15-24-17(14-29-30(5,6)22(2,3)4)12-18(25-15)21(26)23-13-16-7-8-19-20(11-16)28-10-9-27-19/h7-8,11-12H,9-10,13-14H2,1-6H3,(H,23,26)
InChIKeyMNHJDEUJVTUION-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.01
Rot. Bonds6

About 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 71232261) has the molecular formula C22H31N3O4Si and a molecular weight of 429.59 g/mol. Its IUPAC name is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide
PubChem CID71232261
Molecular FormulaC22H31N3O4Si
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)NCc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H31N3O4Si/c1-15-24-17(14-29-30(5,6)22(2,3)4)12-18(25-15)21(26)23-13-16-7-8-19-20(11-16)28-10-9-27-19/h7-8,11-12H,9-10,13-14H2,1-6H3,(H,23,26)
InChIKeyMNHJDEUJVTUION-UHFFFAOYSA-N
XLogP4.01
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 125498611
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(3-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 71232258
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109370555
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 131919805
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364113
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370568
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589

Frequently Asked Questions

What is the IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide (CID 71232261) is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide is Cc1nc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)NCc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is MNHJDEUJVTUION-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4Si/c1-15-24-17(14-29-30(5,6)22(2,3)4)12-18(25-15)21(26)23-13-16-7-8-19-20(11-16)28-10-9-27-19/h7-8,11-12H,9-10,13-14H2,1-6H3,(H,23,26).
What are the key properties of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide?
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 71232261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).