6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C29H32BrN3O2SSi — CID 155629320

IUPAC6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2c(C)c(Br)c(=O)n(C3CC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)c2n1
InChIInChI=1S/C29H32BrN3O2SSi/c1-19-24-18-31-28(36-5)32-26(24)33(27(34)25(19)30)20-16-21(17-20)35-37(29(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,18,20-21H,16-17H2,1-5H3
InChIKeyZAPZRMGRQNGPOV-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.86
Rot. Bonds6

About 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 155629320) has the molecular formula C29H32BrN3O2SSi and a molecular weight of 594.65 g/mol. Its IUPAC name is 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID155629320
Molecular FormulaC29H32BrN3O2SSi
Molecular Weight594.65 g/mol
Exact Mass593.12
IUPAC Name6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2c(C)c(Br)c(=O)n(C3CC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)c2n1
InChIInChI=1S/C29H32BrN3O2SSi/c1-19-24-18-31-28(36-5)32-26(24)33(27(34)25(19)30)20-16-21(17-20)35-37(29(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,18,20-21H,16-17H2,1-5H3
InChIKeyZAPZRMGRQNGPOV-UHFFFAOYSA-N
XLogP5.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 11395497
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 155219799
9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one
CID 90218285
tert-butyl-[[(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy]-diphenylsilane
CID 102008296
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
(4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidin-2-one
CID 171692304
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 167514016

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 155629320) is 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1ncc2c(C)c(Br)c(=O)n(C3CC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)c2n1.
What is the InChIKey of 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZAPZRMGRQNGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O2SSi/c1-19-24-18-31-28(36-5)32-26(24)33(27(34)25(19)30)20-16-21(17-20)35-37(29(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,18,20-21H,16-17H2,1-5H3.
What are the key properties of 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 594.65 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155629320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).