6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine

C36H47N5O2Si — CID 169273646

IUPAC6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2CN(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCCCCN3)cc1
InChIInChI=1S/C36H47N5O2Si/c1-36(2,3)44(31-14-8-5-9-15-31,32-16-10-6-11-17-32)43-25-24-41-23-13-7-12-22-37-34-33(27-41)35(40-28-39-34)38-26-29-18-20-30(42-4)21-19-29/h5-6,8-11,14-21,28H,7,12-13,22-27H2,1-4H3,(H2,37,38,39,40)
InChIKeyZPCVGGMHQLFCHY-UHFFFAOYSA-N
MW609.89 g/mol
LogP6.07
Rot. Bonds10

About 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine

6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine (PubChem CID 169273646) has the molecular formula C36H47N5O2Si and a molecular weight of 609.89 g/mol. Its IUPAC name is 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine.

Molecular Properties

Compound Name6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine
PubChem CID169273646
Molecular FormulaC36H47N5O2Si
Molecular Weight609.89 g/mol
Exact Mass609.35
IUPAC Name6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2CN(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCCCCN3)cc1
InChIInChI=1S/C36H47N5O2Si/c1-36(2,3)44(31-14-8-5-9-15-31,32-16-10-6-11-17-32)43-25-24-41-23-13-7-12-22-37-34-33(27-41)35(40-28-39-34)38-26-29-18-20-30(42-4)21-19-29/h5-6,8-11,14-21,28H,7,12-13,22-27H2,1-4H3,(H2,37,38,39,40)
InChIKeyZPCVGGMHQLFCHY-UHFFFAOYSA-N
XLogP6.07
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine with MolForge

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Related Compounds

9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine
CID 169273659
N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910322
7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155667976
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142538
1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19142653
4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118002770
N-[(4-methoxyphenyl)methyl]-6-piperidin-1-ylsulfonylquinazolin-4-amine
CID 155524525
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139013

Frequently Asked Questions

What is the IUPAC name of 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine?
The IUPAC name of 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine (CID 169273646) is 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine.
What is the SMILES notation for 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine?
The canonical SMILES for 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine is COc1ccc(CNc2ncnc3c2CN(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCCCCN3)cc1.
What is the InChIKey of 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine?
The InChIKey is ZPCVGGMHQLFCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O2Si/c1-36(2,3)44(31-14-8-5-9-15-31,32-16-10-6-11-17-32)43-25-24-41-23-13-7-12-22-37-34-33(27-41)35(40-28-39-34)38-26-29-18-20-30(42-4)21-19-29/h5-6,8-11,14-21,28H,7,12-13,22-27H2,1-4H3,(H2,37,38,39,40).
What are the key properties of 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine?
6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine has a molecular weight of 609.89 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine is sourced from PubChem (CID 169273646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).