2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C28H37N5O4Si — CID 69219378

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCCCCO[Si](C)(C)C(C)(C)C)Nc1cc(Nc3ccncn3)ccc1C(=O)N2
InChIInChI=1S/C28H37N5O4Si/c1-28(2,3)38(5,6)37-14-8-7-13-36-25-17-22-23(16-24(25)35-4)33-27(34)20-10-9-19(15-21(20)32-22)31-26-11-12-29-18-30-26/h9-12,15-18,32H,7-8,13-14H2,1-6H3,(H,33,34)(H,29,30,31)
InChIKeyUGCNEFNHGUEOTJ-UHFFFAOYSA-N
MW535.72 g/mol
LogP6.72
Rot. Bonds10

About 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219378) has the molecular formula C28H37N5O4Si and a molecular weight of 535.72 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69219378
Molecular FormulaC28H37N5O4Si
Molecular Weight535.72 g/mol
Exact Mass535.26
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCCCCO[Si](C)(C)C(C)(C)C)Nc1cc(Nc3ccncn3)ccc1C(=O)N2
InChIInChI=1S/C28H37N5O4Si/c1-28(2,3)38(5,6)37-14-8-7-13-36-25-17-22-23(16-24(25)35-4)33-27(34)20-10-9-19(15-21(20)32-22)31-26-11-12-29-18-30-26/h9-12,15-18,32H,7-8,13-14H2,1-6H3,(H,33,34)(H,29,30,31)
InChIKeyUGCNEFNHGUEOTJ-UHFFFAOYSA-N
XLogP6.72
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.72
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219378) is 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCCCCO[Si](C)(C)C(C)(C)C)Nc1cc(Nc3ccncn3)ccc1C(=O)N2.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is UGCNEFNHGUEOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4Si/c1-28(2,3)38(5,6)37-14-8-7-13-36-25-17-22-23(16-24(25)35-4)33-27(34)20-10-9-19(15-21(20)32-22)31-26-11-12-29-18-30-26/h9-12,15-18,32H,7-8,13-14H2,1-6H3,(H,33,34)(H,29,30,31).
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 535.72 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69219378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).